#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:21:54 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/68/7126836.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_7126836
loop_
_publ_author_name
'Kirkeby, Emily K.'
'Roberts, Andrew G.'
_publ_section_title
;
 Design, synthesis and characterization of structurally dynamic cyclic
 N,S-acetals.
;
_journal_issue                   64
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9118
_journal_page_last               9121
_journal_paper_doi               10.1039/d0cc03503c
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C17 H16 N2 O3 S'
_chemical_formula_sum            'C17 H16 N2 O3 S'
_chemical_formula_weight         328.38
_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_method           SHELXL-2017/1
_audit_update_record
;
2020-05-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                70.7810(10)
_cell_angle_beta                 74.6590(10)
_cell_angle_gamma                80.3970(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2999(3)
_cell_length_b                   8.7882(3)
_cell_length_c                   12.8272(5)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      39.65
_cell_measurement_theta_min      2.46
_cell_volume                     746.48(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.784
_diffrn_reflns_theta_min         2.464
_diffrn_source                   'Fine-focused sealed tube'
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_correction_T_min  0.7122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            'clear and colorless'
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       'rhombic prism'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         7991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0358
_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)+(0.0493P)²+0.1762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6454
_reflns_number_total             7991
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03503c2.cif
_cod_data_source_block           20181011AR_0m
_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 7126834--7126836.cif.
;
_cod_database_code               7126836
_shelx_shelxl_version_number     2017/1
_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.
;
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.963
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
S1 S 0.62664(3) 0.54997(2) 0.20377(2) 0.01347(5) Uani 1 1 d . . . . .
O1 O 0.82946(9) 0.92720(8) 0.48824(5) 0.01674(11) Uani 1 1 d . . . . .
O2 O 0.00488(10) 0.24633(9) 0.04584(7) 0.02276(14) Uani 1 1 d . . . . .
O3 O 0.24476(10) 0.06559(8) 0.03751(6) 0.01970(12) Uani 1 1 d . . . . .
N1 N 0.27126(9) 0.70936(8) 0.26364(6) 0.01214(11) Uani 1 1 d . . . . .
N2 N 0.16689(10) 0.19170(9) 0.05763(6) 0.01371(11) Uani 1 1 d . . . . .
C1 C 0.48031(10) 0.45210(9) 0.16282(6) 0.01116(12) Uani 1 1 d . . . . .
C2 C 0.56253(11) 0.30914(9) 0.13699(7) 0.01310(12) Uani 1 1 d . . . . .
H2 H 0.690284 0.271430 0.142794 0.016 Uiso 1 1 calc R U . . .
C3 C 0.46004(11) 0.22261(9) 0.10324(7) 0.01322(12) Uani 1 1 d . . . . .
H3 H 0.515414 0.125807 0.085547 0.016 Uiso 1 1 calc R U . . .
C4 C 0.27361(11) 0.28111(9) 0.09589(6) 0.01148(12) Uani 1 1 d . . . . .
C5 C 0.18701(11) 0.42001(9) 0.12353(6) 0.01176(12) Uani 1 1 d . . . . .
H5 H 0.058331 0.455330 0.118881 0.014 Uiso 1 1 calc R U . . .
C6 C 0.28961(11) 0.50753(9) 0.15817(6) 0.01088(11) Uani 1 1 d . . . . .
C7 C 0.19278(11) 0.66027(10) 0.18697(7) 0.01360(13) Uani 1 1 d . . . . .
H7A H 0.199482 0.750193 0.115470 0.016 Uiso 1 1 calc R U . . .
H7AB H 0.056329 0.644373 0.221508 0.016 Uiso 1 1 calc R U . . .
C8 C 0.23352(12) 0.60571(10) 0.38126(7) 0.01423(13) Uani 1 1 d . . . . .
H8A H 0.310134 0.500407 0.386459 0.017 Uiso 1 1 calc R U . . .
H8AB H 0.097070 0.585251 0.406987 0.017 Uiso 1 1 calc R U . . .
C9 C 0.28397(12) 0.68640(10) 0.45758(7) 0.01525(13) Uani 1 1 d . . . . .
H9A H 0.181714 0.771685 0.471203 0.018 Uiso 1 1 calc R U . . .
H9AB H 0.289440 0.604874 0.531656 0.018 Uiso 1 1 calc R U . . .
C10 C 0.47187(11) 0.76076(9) 0.40792(6) 0.01204(12) Uani 1 1 d . . . . .
C11 C 0.56202(11) 0.80385(10) 0.47659(7) 0.01296(12) Uani 1 1 d . . . . .
H11 H 0.508347 0.780901 0.555579 0.016 Uiso 1 1 calc R U . . .
C12 C 0.72998(11) 0.88018(9) 0.42933(7) 0.01270(12) Uani 1 1 d . . . . .
C13 C 0.80889(11) 0.91604(10) 0.31310(7) 0.01408(13) Uani 1 1 d . . . . .
H13 H 0.922496 0.969770 0.280788 0.017 Uiso 1 1 calc R U . . .
C14 C 0.72038(11) 0.87272(10) 0.24542(7) 0.01282(12) Uani 1 1 d . . . . .
H14 H 0.774180 0.896176 0.166422 0.015 Uiso 1 1 calc R U . . .
C15 C 0.55234(11) 0.79468(9) 0.29232(6) 0.01146(12) Uani 1 1 d . . . . .
C16 C 0.46714(11) 0.73851(9) 0.21852(6) 0.01163(12) Uani 1 1 d . . . . .
H16 H 0.480431 0.821580 0.142399 0.014 Uiso 1 1 calc R U . . .
C17 C 0.77666(15) 0.87010(11) 0.60875(7) 0.01939(16) Uani 1 1 d . . . . .
H17A H 0.646384 0.914037 0.634978 0.029 Uiso 1 1 calc R U . . .
H17B H 0.864462 0.905291 0.640550 0.029 Uiso 1 1 calc R U . . .
H17C H 0.782801 0.751668 0.633644 0.029 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'
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
C1 S1 C16 101.16(3) . . ?
C12 O1 C17 117.52(7) . . ?
C16 N1 C8 113.02(6) . . ?
C16 N1 C7 111.75(6) . . ?
C8 N1 C7 114.93(6) . . ?
O2 N2 O3 123.18(7) . . ?
O2 N2 C4 118.60(7) . . ?
O3 N2 C4 118.22(7) . . ?
C2 C1 C6 120.59(7) . . ?
C2 C1 S1 115.94(6) . . ?
C6 C1 S1 123.45(6) . . ?
C3 C2 C1 120.76(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 118.07(7) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 122.45(7) . . ?
C5 C4 N2 119.51(7) . . ?
C3 C4 N2 118.04(7) . . ?
C4 C5 C6 119.72(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 118.37(7) . . ?
C5 C6 C7 118.91(6) . . ?
C1 C6 C7 122.71(7) . . ?
N1 C7 C6 115.97(6) . . ?
N1 C7 H7A 108.3 . . ?
C6 C7 H7A 108.3 . . ?
N1 C7 H7AB 108.3 . . ?
C6 C7 H7AB 108.3 . . ?
H7A C7 H7AB 107.4 . . ?
N1 C8 C9 110.30(6) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8AB 109.6 . . ?
C9 C8 H8AB 109.6 . . ?
H8A C8 H8AB 108.1 . . ?
C10 C9 C8 113.06(7) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9AB 109.0 . . ?
C8 C9 H9AB 109.0 . . ?
H9A C9 H9AB 107.8 . . ?
C15 C10 C11 119.37(7) . . ?
C15 C10 C9 120.26(7) . . ?
C11 C10 C9 120.30(7) . . ?
C12 C11 C10 120.10(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
O1 C12 C11 124.95(7) . . ?
O1 C12 C13 114.66(7) . . ?
C11 C12 C13 120.38(7) . . ?
C14 C13 C12 119.49(7) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.54(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C14 120.10(7) . . ?
C10 C15 C16 120.41(7) . . ?
C14 C15 C16 119.37(7) . . ?
N1 C16 C15 113.76(6) . . ?
N1 C16 S1 113.00(5) . . ?
C15 C16 S1 102.94(5) . . ?
N1 C16 H16 109.0 . . ?
C15 C16 H16 109.0 . . ?
S1 C16 H16 109.0 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
S1 C1 1.7487(8) . ?
S1 C16 1.8929(8) . ?
O1 C12 1.3658(9) . ?
O1 C17 1.4242(11) . ?
O2 N2 1.2286(10) . ?
O3 N2 1.2323(9) . ?
N1 C16 1.4255(10) . ?
N1 C8 1.4633(11) . ?
N1 C7 1.4633(10) . ?
N2 C4 1.4579(10) . ?
C1 C2 1.4020(11) . ?
C1 C6 1.4061(10) . ?
C2 C3 1.3796(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.3884(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.3872(11) . ?
C5 C6 1.3940(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.5198(11) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C8 C9 1.5270(11) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C9 C10 1.5090(11) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C10 C15 1.3925(11) . ?
C10 C11 1.4007(11) . ?
C11 C12 1.3907(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.3966(11) . ?
C13 C14 1.3829(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.3984(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.4994(10) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
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
C16 S1 C1 C2 175.93(6) . . . . ?
C16 S1 C1 C6 -5.78(7) . . . . ?
C6 C1 C2 C3 1.96(12) . . . . ?
S1 C1 C2 C3 -179.70(6) . . . . ?
C1 C2 C3 C4 -0.12(12) . . . . ?
C2 C3 C4 C5 -1.48(12) . . . . ?
C2 C3 C4 N2 178.57(7) . . . . ?
O2 N2 C4 C5 3.33(11) . . . . ?
O3 N2 C4 C5 -177.44(7) . . . . ?
O2 N2 C4 C3 -176.72(8) . . . . ?
O3 N2 C4 C3 2.51(11) . . . . ?
C3 C4 C5 C6 1.22(12) . . . . ?
N2 C4 C5 C6 -178.83(7) . . . . ?
C4 C5 C6 C1 0.64(11) . . . . ?
C4 C5 C6 C7 179.41(7) . . . . ?
C2 C1 C6 C5 -2.19(11) . . . . ?
S1 C1 C6 C5 179.60(6) . . . . ?
C2 C1 C6 C7 179.09(7) . . . . ?
S1 C1 C6 C7 0.88(11) . . . . ?
C16 N1 C7 C6 59.47(9) . . . . ?
C8 N1 C7 C6 -71.06(9) . . . . ?
C5 C6 C7 N1 156.10(7) . . . . ?
C1 C6 C7 N1 -25.19(11) . . . . ?
C16 N1 C8 C9 61.95(8) . . . . ?
C7 N1 C8 C9 -168.14(6) . . . . ?
N1 C8 C9 C10 -44.31(9) . . . . ?
C8 C9 C10 C15 18.98(11) . . . . ?
C8 C9 C10 C11 -164.28(7) . . . . ?
C15 C10 C11 C12 0.18(12) . . . . ?
C9 C10 C11 C12 -176.58(7) . . . . ?
C17 O1 C12 C11 11.29(12) . . . . ?
C17 O1 C12 C13 -169.33(8) . . . . ?
C10 C11 C12 O1 -179.95(7) . . . . ?
C10 C11 C12 C13 0.70(12) . . . . ?
O1 C12 C13 C14 179.55(7) . . . . ?
C11 C12 C13 C14 -1.03(12) . . . . ?
C12 C13 C14 C15 0.48(12) . . . . ?
C11 C10 C15 C14 -0.73(11) . . . . ?
C9 C10 C15 C14 176.03(7) . . . . ?
C11 C10 C15 C16 175.27(7) . . . . ?
C9 C10 C15 C16 -7.96(11) . . . . ?
C13 C14 C15 C10 0.40(12) . . . . ?
C13 C14 C15 C16 -175.64(7) . . . . ?
C8 N1 C16 C15 -50.47(9) . . . . ?
C7 N1 C16 C15 178.03(6) . . . . ?
C8 N1 C16 S1 66.44(7) . . . . ?
C7 N1 C16 S1 -65.06(7) . . . . ?
C10 C15 C16 N1 22.98(10) . . . . ?
C14 C15 C16 N1 -160.99(7) . . . . ?
C10 C15 C16 S1 -99.65(7) . . . . ?
C14 C15 C16 S1 76.38(8) . . . . ?
C1 S1 C16 N1 36.96(6) . . . . ?
C1 S1 C16 C15 160.09(5) . . . . ?
