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#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060034
loop_
_publ_author_name
'Aydıner, Burcu'
'Şahin, Ömer'
'Çakmaz, Deniz'
'Kaplan, Gökhan'
'Kaya, Kerem'
'Özdemir, Ümmühan Özmen'
'Seferoğlu, Nurgül'
'Seferoğlu, Zeynel'
_publ_section_title
;
 A highly sensitive and selective fluorescent turn-on chemosensor bearing
 a 7-diethylaminocoumarin moiety for the detection of cyanide in organic
 and aqueous solutions
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19155
_journal_page_last               19165
_journal_paper_doi               10.1039/D0NJ03003A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C24 H23 N3 O4 S'
_chemical_formula_sum            'C24 H23 N3 O4 S'
_chemical_formula_weight         449.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                98.318(3)
_cell_angle_beta                 91.468(3)
_cell_angle_gamma                105.343(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0871(5)
_cell_length_b                   8.3785(5)
_cell_length_c                   16.9875(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.43
_cell_volume                     1095.87(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2 V2014.11-0'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      305.2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Bruker_D8_Venture
_diffrn_measurement_method       'ω and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            44296
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.429
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark_yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       square
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.972
_exptl_transmission_factor_min   0.880
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4799
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+0.2367P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1079
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3763
_reflns_number_total             4799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03003a2.cif
_cod_data_source_block           nn4meo_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060034--7060036.cif.
;
_cod_database_code               7060034
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-C23 \\sim N1-C23A
 with sigma of 0.02
 N1-C24 \\sim N1-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
3. Others
 Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C23(H23A,H23B), C23A(H23C,H23D)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C17(H17), C18(H18), C8(H8), C10(H10), C7(H7), C4(H4),
 C2(H2A)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C1(H1A,H1B,H1C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
4.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S 0.62363(5) 0.79470(5) 0.32024(3) 0.05708(14) Uani 1 1 d . . . . .
O4 O 0.22907(12) 0.63073(11) 0.60960(6) 0.0431(2) Uani 1 1 d . . . . .
O3 O 0.43344(16) 0.82585(12) 0.57043(7) 0.0603(3) Uani 1 1 d . . . . .
N3 N 0.58091(16) 0.49822(17) 0.22599(8) 0.0512(3) Uani 1 1 d . . . . .
N2 N 0.44162(15) 0.51106(15) 0.34916(7) 0.0439(3) Uani 1 1 d . . . . .
O2 O 0.6537(2) 0.46667(17) 0.07542(8) 0.0800(4) Uani 1 1 d . . . . .
H2 H 0.626216 0.511333 0.117367 0.120 Uiso 1 1 calc R U . . .
C15 C 0.10737(16) 0.36293(15) 0.52940(8) 0.0353(3) Uani 1 1 d . . . . .
N1 N -0.14683(19) 0.20882(17) 0.72943(8) 0.0594(4) Uani 1 1 d D . . . .
C12 C 0.32543(16) 0.57406(16) 0.47740(8) 0.0380(3) Uani 1 1 d . . . . .
C16 C 0.12151(17) 0.47087(15) 0.60114(8) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.7745(2) -0.02477(18) -0.04104(8) 0.0845(4) Uani 1 1 d . . . . .
C14 C 0.21254(17) 0.41976(16) 0.46823(8) 0.0377(3) Uani 1 1 d . . . . .
H14 H 0.203885 0.348683 0.419987 0.045 Uiso 1 1 calc R U . . .
C13 C 0.33813(18) 0.68673(16) 0.55215(8) 0.0421(3) Uani 1 1 d . . . . .
C19 C 0.03422(18) 0.42616(17) 0.66626(8) 0.0420(3) Uani 1 1 d . . . . .
H19 H 0.045618 0.503912 0.712438 0.050 Uiso 1 1 calc R U . . .
C17 C -0.01102(17) 0.20504(16) 0.52480(8) 0.0394(3) Uani 1 1 d . . . . .
H17 H -0.030554 0.131809 0.476752 0.047 Uiso 1 1 calc R U . . .
C11 C 0.43373(17) 0.63018(17) 0.41336(9) 0.0412(3) Uani 1 1 d . . . . .
C20 C -0.07257(18) 0.26246(18) 0.66302(8) 0.0422(3) Uani 1 1 d . . . . .
C6 C 0.63365(18) 0.2502(2) 0.15622(9) 0.0480(3) Uani 1 1 d . . . . .
C18 C -0.09846(18) 0.15559(16) 0.58874(8) 0.0411(3) Uani 1 1 d . . . . .
H18 H -0.176177 0.050041 0.583318 0.049 Uiso 1 1 calc R U . . .
C9 C 0.53813(18) 0.58079(19) 0.29675(9) 0.0468(3) Uani 1 1 d . . . . .
C8 C 0.58526(18) 0.3452(2) 0.22408(9) 0.0480(4) Uani 1 1 d . . . . .
H8 H 0.555612 0.294395 0.268806 0.058 Uiso 1 1 calc R U . . .
C10 C 0.52602(19) 0.78922(19) 0.40778(10) 0.0501(4) Uani 1 1 d . . . . .
H10 H 0.534530 0.882137 0.446519 0.060 Uiso 1 1 calc R U . . .
C7 C 0.6528(2) 0.0909(2) 0.15977(10) 0.0569(4) Uani 1 1 d . . . . .
H7 H 0.632441 0.047999 0.207209 0.068 Uiso 1 1 calc R U . . .
C4 C 0.6999(2) -0.0055(2) 0.09700(11) 0.0619(4) Uani 1 1 d . . . . .
H4 H 0.712439 -0.110998 0.101729 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6670(2) 0.3127(2) 0.08370(10) 0.0560(4) Uani 1 1 d . . . . .
C21 C -0.2369(2) 0.0336(2) 0.72958(10) 0.0610(4) Uani 1 1 d . . . . .
H21A H -0.310420 -0.008238 0.680907 0.073 Uiso 1 1 calc R U . . .
H21B H -0.309926 0.026203 0.774055 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7288(2) 0.0583(2) 0.02580(10) 0.0615(4) Uani 1 1 d . . . . .
C2 C 0.7124(3) 0.2161(2) 0.02029(10) 0.0681(5) Uani 1 1 d . . . . .
H2A H 0.732708 0.257713 -0.027450 0.082 Uiso 1 1 calc R U . . .
C22 C -0.1183(3) -0.0768(3) 0.73578(13) 0.0790(6) Uani 1 1 d . . . . .
H22A H -0.046527 -0.071498 0.691562 0.119 Uiso 1 1 calc R U . . .
H22B H -0.185227 -0.190319 0.734994 0.119 Uiso 1 1 calc R U . . .
H22C H -0.047754 -0.038716 0.784743 0.119 Uiso 1 1 calc R U . . .
C23 C -0.0771(4) 0.3043(3) 0.80936(15) 0.0544(8) Uani 0.765(6) 1 d D . P A 1
H23A H 0.042987 0.362956 0.807114 0.065 Uiso 0.765(6) 1 calc R U P A 1
H23B H -0.084697 0.227497 0.847561 0.065 Uiso 0.765(6) 1 calc R U P A 1
C1 C 0.7935(3) -0.1882(3) -0.03985(15) 0.0929(7) Uani 1 1 d . . . . .
H1A H 0.881343 -0.183336 0.000232 0.139 Uiso 1 1 calc R U . . .
H1B H 0.825357 -0.231122 -0.091036 0.139 Uiso 1 1 calc R U . . .
H1C H 0.686738 -0.260562 -0.027954 0.139 Uiso 1 1 calc R U . . .
C24 C -0.1770(4) 0.4285(4) 0.8358(2) 0.0809(10) Uani 0.765(6) 1 d D . P A 1
H24A H -0.168589 0.504835 0.798104 0.121 Uiso 0.765(6) 1 calc R U P A 1
H24B H -0.130722 0.489905 0.887318 0.121 Uiso 0.765(6) 1 calc R U P A 1
H24C H -0.295416 0.369968 0.838859 0.121 Uiso 0.765(6) 1 calc R U P A 1
C23A C -0.1768(10) 0.3395(12) 0.7967(5) 0.053(3) Uani 0.235(6) 1 d D . P A 2
H23C H -0.176128 0.443145 0.777373 0.064 Uiso 0.235(6) 1 calc R U P A 2
H23D H -0.285250 0.297982 0.819817 0.064 Uiso 0.235(6) 1 calc R U P A 2
C24A C -0.0264(11) 0.3649(14) 0.8566(6) 0.081(4) Uani 0.235(6) 1 d D . P A 2
H24D H 0.079225 0.402180 0.831677 0.122 Uiso 0.235(6) 1 calc R U P A 2
H24E H -0.030502 0.261012 0.874991 0.122 Uiso 0.235(6) 1 calc R U P A 2
H24F H -0.032756 0.447713 0.900940 0.122 Uiso 0.235(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 S C9 88.96(7) . . ?
C16 O4 C13 122.92(10) . . ?
C8 N3 C9 117.74(12) . . ?
C9 N2 C11 110.22(12) . . ?
C5 O2 H2 109.5 . . ?
C16 C15 C14 118.11(12) . . ?
C16 C15 C17 116.09(12) . . ?
C17 C15 C14 125.80(12) . . ?
C20 N1 C21 121.47(13) . . ?
C20 N1 C23 119.11(14) . . ?
C20 N1 C23A 118.6(3) . . ?
C21 N1 C23 114.43(14) . . ?
C21 N1 C23A 118.0(3) . . ?
C14 C12 C13 119.18(12) . . ?
C14 C12 C11 121.51(13) . . ?
C13 C12 C11 119.31(12) . . ?
O4 C16 C15 119.92(11) . . ?
C19 C16 O4 116.74(12) . . ?
C19 C16 C15 123.33(12) . . ?
C3 O1 C1 118.90(16) . . ?
C15 C14 H14 118.8 . . ?
C12 C14 C15 122.40(12) . . ?
C12 C14 H14 118.8 . . ?
O4 C13 C12 117.22(11) . . ?
O3 C13 O4 115.27(13) . . ?
O3 C13 C12 127.50(13) . . ?
C16 C19 H19 120.1 . . ?
C16 C19 C20 119.86(13) . . ?
C20 C19 H19 120.1 . . ?
C15 C17 H17 119.0 . . ?
C18 C17 C15 122.02(13) . . ?
C18 C17 H17 119.0 . . ?
N2 C11 C12 117.61(12) . . ?
C10 C11 N2 114.69(13) . . ?
C10 C11 C12 127.67(14) . . ?
N1 C20 C19 121.18(13) . . ?
N1 C20 C18 121.53(13) . . ?
C19 C20 C18 117.29(12) . . ?
C7 C6 C8 120.59(13) . . ?
C7 C6 C5 117.09(15) . . ?
C5 C6 C8 122.31(15) . . ?
C17 C18 C20 120.98(12) . . ?
C17 C18 H18 119.5 . . ?
C20 C18 H18 119.5 . . ?
N3 C9 S 118.49(10) . . ?
N2 C9 S 115.36(12) . . ?
N2 C9 N3 126.13(14) . . ?
N3 C8 C6 122.78(13) . . ?
N3 C8 H8 118.6 . . ?
C6 C8 H8 118.6 . . ?
S C10 H10 124.6 . . ?
C11 C10 S 110.75(12) . . ?
C11 C10 H10 124.6 . . ?
C6 C7 H7 118.4 . . ?
C4 C7 C6 123.28(15) . . ?
C4 C7 H7 118.4 . . ?
C7 C4 H4 120.9 . . ?
C7 C4 C3 118.25(17) . . ?
C3 C4 H4 120.9 . . ?
O2 C5 C6 120.99(15) . . ?
O2 C5 C2 119.08(14) . . ?
C2 C5 C6 119.93(16) . . ?
N1 C21 H21A 108.9 . . ?
N1 C21 H21B 108.9 . . ?
N1 C21 C22 113.57(15) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
O1 C3 C4 124.19(18) . . ?
O1 C3 C2 115.73(16) . . ?
C2 C3 C4 120.07(16) . . ?
C5 C2 C3 121.36(15) . . ?
C5 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.6 . . ?
N1 C23 H23B 109.6 . . ?
N1 C23 C24 110.1(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C23A H23C 111.1 . . ?
N1 C23A H23D 111.1 . . ?
H23C C23A H23D 109.1 . . ?
C24A C23A N1 103.3(8) . . ?
C24A C23A H23C 111.1 . . ?
C24A C23A H23D 111.1 . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S C9 1.7241(16) . ?
S C10 1.7022(16) . ?
O4 C16 1.3757(15) . ?
O4 C13 1.3812(16) . ?
O3 C13 1.2069(17) . ?
N3 C9 1.397(2) . ?
N3 C8 1.288(2) . ?
N2 C11 1.3827(19) . ?
N2 C9 1.2992(17) . ?
O2 H2 0.8200 . ?
O2 C5 1.349(2) . ?
C15 C16 1.3912(19) . ?
C15 C14 1.4157(18) . ?
C15 C17 1.4031(18) . ?
N1 C20 1.3689(18) . ?
N1 C21 1.456(2) . ?
N1 C23 1.486(3) . ?
N1 C23A 1.535(9) . ?
C12 C14 1.3561(18) . ?
C12 C13 1.452(2) . ?
C12 C11 1.4666(19) . ?
C16 C19 1.3720(19) . ?
O1 C3 1.357(2) . ?
O1 C1 1.421(3) . ?
C14 H14 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.4068(19) . ?
C17 H17 0.9300 . ?
C17 C18 1.3659(19) . ?
C11 C10 1.3621(19) . ?
C20 C18 1.414(2) . ?
C6 C8 1.427(2) . ?
C6 C7 1.393(2) . ?
C6 C5 1.412(2) . ?
C18 H18 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10 0.9300 . ?
C7 H7 0.9300 . ?
C7 C4 1.368(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.393(2) . ?
C5 C2 1.370(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.509(3) . ?
C3 C2 1.378(3) . ?
C2 H2A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.505(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C23A C24A 1.515(11) . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 N3 0.82 1.90 2.6311(17) 147.3 . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349970
