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_4038100
_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         'C5 H9 N O2 S'
_chemical_formula_sum            'C5 H9 N O2 S'
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_cell_angle_gamma                90
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_cell_length_b                   11.0682(19)
_cell_length_c                   8.9552(11)
_cell_measurement_reflns_used    860
_cell_measurement_temperature    173(1)
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_cell_volume                     632.64(17)
_computing_cell_refinement       'Bruker SMART'
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_computing_structure_solution    'Bruker SHELXTL'
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_max         25.997
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_exptl_absorpt_correction_T_max  0.93
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       prizm
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_refine_ls_R_factor_all          0.0339
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.3483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.843
_shelx_estimated_absorpt_t_max   0.931
_shelx_res_checksum              65582
_shelx_hkl_checksum              4831