Two isomorphous benzenesulfonamide crystal structures determined by intermolecular C—H···O, C—H···π and C—H···Cl interactions
Bats, Jan W.; Frost, Tanja M.; Hashmi, A. Stephen K.; Acta Crystallographica Section C 57 (2001) 1081–1083; doi:10.1107/S0108270101009465

data_2012212
_publ_section_title
;
 Two isomorphous benzenesulfonamide crystal structures determined by
 intermolecular C---H&#x00B7;&#x00B7;&#x00B7;O,
 C---H&#x00B7;&#x00B7;&#x00B7;\p and C---H&#x00B7;&#x00B7;&#x00B7;Cl
 interactions
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1081
_journal_page_last               1083
_journal_paper_doi               10.1107/S0108270101009465
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C21 H18 Cl N O3 S'
_chemical_formula_sum            'C21 H18 Cl N O3 S'
_chemical_formula_weight         399.87
_chemical_name_systematic
;
N-[5-(4-Chlorophenyl)furan-2-ylmethyl]-4-methyl-N-prop-2-
ynylbenzenesulfonamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.234(9)
_cell_angle_beta                 82.252(14)
_cell_angle_gamma                73.959(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5309(16)
_cell_length_b                   9.5789(14)
_cell_length_c                   13.893(2)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     945.1(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'CIF in SHELXL97 '
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .952
_diffrn_measurement_device_type  SIEMENS_SMART_CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0365
_diffrn_reflns_av_sigmaI/netI    .0501
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19065
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         30.90
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  600
_diffrn_standards_number         234
_exptl_absorpt_coefficient_mu    .334
_exptl_absorpt_correction_T_max  .974
_exptl_absorpt_correction_T_min  .923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .08
_refine_diff_density_max         .507
_refine_diff_density_min         -.402
_refine_ls_extinction_coef       .0049(13)
_refine_ls_extinction_method     SHELXL-97
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    'H atom parameters constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         5805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          .0771
_refine_ls_R_factor_gt           .0465
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+0.50P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1073
_reflns_number_gt                4256
_reflns_number_total             5805
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1466.cif
_cod_data_source_block           (Ia)
_cod_database_code               2012212