Absolute helical arrangement of sulfonamide in the crystal.
Azumaya, Isao; Kato, Takako; Okamoto, Iwao; Yamasaki, Ryu; Tanatani, Aya; Yamaguchi, Kentaro; Kagechika, Hiroyuki; Takayanagi, Hiroaki; Organic letters 5 (2003) 3939–3942; doi:10.1021/ol035509o

data_1507377
_publ_section_title
;
 Absolute helical arrangement of sulfonamide in the crystal.
;
_journal_issue                   21
_journal_name_full               'Organic letters'
_journal_page_first              3939
_journal_page_last               3942
_journal_paper_doi               10.1021/ol035509o
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C20 H20 N2 O4 S2 '
_chemical_formula_sum            'C20 H20 N2 O4 S2'
_chemical_formula_weight         416.51
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      96
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.475(1)
_cell_length_b                   8.475(1)
_cell_length_c                   27.185(1)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      28.1
_cell_volume                     1952.6(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.002
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1248
_diffrn_reflns_theta_full        72.45
_diffrn_reflns_theta_max         72.45
_diffrn_standards_decay_%        4.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_coef       0.31(2)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1217
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00160|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                1093
_reflns_number_total             1217
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol035509osi20030830_044855.cif
_cod_data_source_block           mib0191/tka171101
_cod_original_cell_volume        1952.7(4)
_cod_original_sg_symbol_H-M      'P 43 21 2    '
_cod_original_formula_sum        'C20 H20 N2 O4 S2 '
_cod_database_code               1507377