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#$Date: 2025-08-23 01:35:05 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/16/7241637.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_7241637
loop_
_publ_author_name
'Palai, Bibhuti Bhusana'
'Sharma, Nagendra K.'
_publ_section_title
;
 N-Arylated peptide: troponyl residue influences the structure and
 conformation of N-troponylated-(di/tri)-peptides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              131
_journal_page_last               139
_journal_paper_doi               10.1039/D0CE01386B
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration rms
_chemical_formula_moiety         'C13  H16  N2  O4'
_chemical_formula_sum            'C13 H16 N2 O4'
_chemical_formula_weight         264.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-07 deposited with the CCDC.	2020-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8111(3)
_cell_length_b                   7.3881(3)
_cell_length_c                   27.5932(10)
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      1.5
_cell_volume                     1388.52(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17437
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.450
_diffrn_reflns_theta_min         1.476
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Flack x determined using 527 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.3(8)
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0488P)²+0.0726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1083
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                1635
_reflns_number_total             2559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01386b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7241635--7241640.cif.'
_cod_database_code               7241637
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
O2 O 0.1528(4) 0.6740(3) 0.64983(7) 0.0729(7) Uani 1 1 d . . . . .
N1 N 0.1579(4) 0.7703(3) 0.55735(8) 0.0482(7) Uani 1 1 d . . . . .
H1 H 0.1597 0.8412 0.5821 0.058 Uiso 1 1 calc R U . . .
O1 O 0.1504(6) 1.1120(3) 0.55861(9) 0.0898(10) Uani 1 1 d . . . . .
O3 O 0.4708(5) 0.2804(5) 0.68442(10) 0.0973(11) Uani 1 1 d . . . . .
N2 N 0.1309(5) 0.3755(4) 0.63410(9) 0.0572(8) Uani 1 1 d . . . . .
H2 H 0.1260 0.2936 0.6120 0.069 Uiso 1 1 calc R U . . .
O4 O 0.3166(5) 0.3216(4) 0.75386(9) 0.0950(10) Uani 1 1 d . . . . .
C2 C 0.1580(5) 0.8482(4) 0.51357(10) 0.0432(7) Uani 1 1 d . . . . .
C9 C 0.1473(5) 0.5492(5) 0.62115(11) 0.0513(8) Uani 1 1 d . . . . .
C12 C 0.3246(8) 0.3079(5) 0.70595(12) 0.0629(10) Uani 1 1 d . . . . .
C3 C 0.1626(5) 0.7451(4) 0.47180(10) 0.0490(8) Uani 1 1 d . . . . .
H3 H 0.1675 0.6209 0.4771 0.059 Uiso 1 1 calc R U . . .
C8 C 0.1550(6) 0.5799(4) 0.56682(10) 0.0475(8) Uani 1 1 d . . . . .
H8A H 0.2718 0.5238 0.5535 0.057 Uiso 1 1 calc R U . . .
H8B H 0.0412 0.5255 0.5515 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1533(5) 1.0479(4) 0.51682(12) 0.0574(8) Uani 1 1 d . . . . .
C4 C 0.1610(6) 0.7955(5) 0.42324(11) 0.0592(9) Uani 1 1 d . . . . .
H4 H 0.1647 0.7002 0.4013 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1548(5) 0.9644(6) 0.40302(12) 0.0622(9) Uani 1 1 d . . . . .
H5 H 0.1551 0.9699 0.3694 0.075 Uiso 1 1 calc R U . . .
C7 C 0.1480(6) 1.1620(5) 0.47560(13) 0.0665(10) Uani 1 1 d . . . . .
H7 H 0.1434 1.2847 0.4831 0.080 Uiso 1 1 calc R U . . .
C10 C 0.1212(6) 0.3224(5) 0.68457(11) 0.0650(10) Uani 1 1 d . . . . .
H10 H 0.0482 0.4151 0.7025 0.078 Uiso 1 1 calc R U . . .
C6 C 0.1483(7) 1.1272(5) 0.42737(14) 0.0662(10) Uani 1 1 d . . . . .
H6 H 0.1433 1.2291 0.4076 0.079 Uiso 1 1 calc R U . . .
C11 C 0.0119(7) 0.1426(7) 0.68917(16) 0.1004(17) Uani 1 1 d . . . . .
H11A H 0.0058 0.1079 0.7227 0.151 Uiso 1 1 calc R U . . .
H11B H -0.1188 0.1559 0.6767 0.151 Uiso 1 1 calc R U . . .
H11C H 0.0801 0.0511 0.6711 0.151 Uiso 1 1 calc R U . . .
C13 C 0.5016(9) 0.3047(8) 0.77996(16) 0.125(2) Uani 1 1 d . . . . .
H13A H 0.4781 0.3167 0.8141 0.187 Uiso 1 1 calc R U . . .
H13B H 0.5584 0.1883 0.7735 0.187 Uiso 1 1 calc R U . . .
H13C H 0.5901 0.3979 0.7695 0.187 Uiso 1 1 calc R U . . .
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'
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
C2 N1 C8 126.0(2) . . ?
C2 N1 H1 117.0 . . ?
C8 N1 H1 117.0 . . ?
C9 N2 C10 121.4(3) . . ?
C9 N2 H2 119.3 . . ?
C10 N2 H2 119.3 . . ?
C12 O4 C13 116.8(4) . . ?
N1 C2 C3 121.1(3) . . ?
N1 C2 C1 112.0(3) . . ?
C3 C2 C1 126.9(3) . . ?
O2 C9 N2 123.8(3) . . ?
O2 C9 C8 121.9(3) . . ?
N2 C9 C8 114.3(3) . . ?
O3 C12 O4 123.4(4) . . ?
O3 C12 C10 126.2(3) . . ?
O4 C12 C10 110.3(4) . . ?
C2 C3 C4 131.0(3) . . ?
C2 C3 H3 114.5 . . ?
C4 C3 H3 114.5 . . ?
N1 C8 C9 109.2(3) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
O1 C1 C7 121.0(3) . . ?
O1 C1 C2 115.8(3) . . ?
C7 C1 C2 123.1(3) . . ?
C5 C4 C3 129.6(3) . . ?
C5 C4 H4 115.2 . . ?
C3 C4 H4 115.2 . . ?
C4 C5 C6 126.8(3) . . ?
C4 C5 H5 116.6 . . ?
C6 C5 H5 116.6 . . ?
C6 C7 C1 132.5(3) . . ?
C6 C7 H7 113.8 . . ?
C1 C7 H7 113.8 . . ?
N2 C10 C12 110.7(3) . . ?
N2 C10 C11 109.7(3) . . ?
C12 C10 C11 110.7(3) . . ?
N2 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C7 C6 C5 130.1(3) . . ?
C7 C6 H6 115.0 . . ?
C5 C6 H6 115.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
O2 C9 1.216(4) . ?
N1 C2 1.338(3) . ?
N1 C8 1.431(4) . ?
N1 H1 0.8600 . ?
O1 C1 1.247(4) . ?
O3 C12 1.177(5) . ?
N2 C9 1.336(4) . ?
N2 C10 1.448(4) . ?
N2 H2 0.8600 . ?
O4 C12 1.327(4) . ?
O4 C13 1.456(6) . ?
C2 C3 1.382(4) . ?
C2 C1 1.478(4) . ?
C9 C8 1.517(4) . ?
C12 C10 1.510(6) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 C7 1.417(4) . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(5) . ?
C5 H5 0.9300 . ?
C7 C6 1.356(4) . ?
C7 H7 0.9300 . ?
C10 C11 1.528(6) . ?
C10 H10 0.9800 . ?
C6 H6 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 C2 C3 -2.4(5) . . . . ?
C8 N1 C2 C1 177.7(3) . . . . ?
C10 N2 C9 O2 -1.0(6) . . . . ?
C10 N2 C9 C8 -179.9(3) . . . . ?
C13 O4 C12 O3 1.3(6) . . . . ?
C13 O4 C12 C10 178.2(4) . . . . ?
N1 C2 C3 C4 179.0(4) . . . . ?
C1 C2 C3 C4 -1.1(7) . . . . ?
C2 N1 C8 C9 -177.7(3) . . . . ?
O2 C9 C8 N1 -3.2(5) . . . . ?
N2 C9 C8 N1 175.8(3) . . . . ?
N1 C2 C1 O1 0.2(5) . . . . ?
C3 C2 C1 O1 -179.8(4) . . . . ?
N1 C2 C1 C7 -178.5(3) . . . . ?
C3 C2 C1 C7 1.6(6) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
O1 C1 C7 C6 -179.5(5) . . . . ?
C2 C1 C7 C6 -0.9(7) . . . . ?
C9 N2 C10 C12 -83.6(4) . . . . ?
C9 N2 C10 C11 153.9(4) . . . . ?
O3 C12 C10 N2 -24.6(5) . . . . ?
O4 C12 C10 N2 158.5(3) . . . . ?
O3 C12 C10 C11 97.3(5) . . . . ?
O4 C12 C10 C11 -79.6(4) . . . . ?
C1 C7 C6 C5 -0.3(9) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341807
