Twisting and turning the sulfonamide bond: synthetic, quantum chemical and crystallographic study.
Blahun, Oleksandr P.; Rozhenko, Alexander B.; Rusanov, Eduard; Zhersh, Serhii; Tolmachev, Andrey A.; Volochnyuk, Dmitriy M.; Grygorenko, Oleksandr O.; The Journal of organic chemistry  (2020) –; doi:10.1021/acs.joc.9b03394

data_4038103
_publ_section_title
;
 Twisting and turning the sulfonamide bond: synthetic, quantum chemical
 and crystallographic study.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b03394
_journal_year                    2020
_chemical_formula_moiety         'C6 H11 N O2 S'
_chemical_formula_sum            'C6 H11 N O2 S'
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_space_group_name_H-M_alt        'C 1 2/c 1'
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_cell_angle_gamma                90
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_cell_length_c                   10.8348(4)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.32
_cell_volume                     1487.22(12)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0683
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_diffrn_reflns_theta_max         26.277
_diffrn_reflns_theta_min         2.324
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       plate
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0976
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_reflns_number_gt                1147
_reflns_number_total             1520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo9b03394_si_004.cif
_cod_data_source_block           xray145
_cod_original_cell_volume        1487.21(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4038103
_shelx_shelxl_version_number     2016/4
_shelx_estimated_absorpt_t_min   0.893
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              50562
_shelx_hkl_checksum              78647