4-Methyl-<i>N</i>-(prop-2-ynyl)-<i>N</i>-(1<i>H</i>-pyrrol-2-ylmethyl)benzenesulfonamide
Bats, Jan W.; Weyrauch, Jan P.; Hashmi, A. Stephen K.; Acta Crystallographica Section E 58 (2002) o290–o292; doi:10.1107/S1600536802002520

data_2200988
_publ_section_title
4-Methyl-<i>N</i>-(prop-2-ynyl)-<i>N</i>-(1<i>H</i>-pyrrol-2-ylmethyl)benzenesulfonamide
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o290
_journal_page_last               o292
_journal_paper_doi               10.1107/S1600536802002520
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C15 H16 N2 O2 S'
_chemical_formula_moiety         'C15 H16 N2 O2 S'
_chemical_formula_sum            'C15 H16 N2 O2 S'
_chemical_formula_weight         288.36
_chemical_name_systematic
;
4-methyl-N-(prop-2-ynyl)-N-(1H-pyrrol-2-ylmethyl)-benzenesulfonamide.
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.50(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.926(4)
_cell_length_b                   8.345(4)
_cell_length_c                   10.955(3)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    145(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1436.0(9)
_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  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      145(2)
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_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  .0962
_diffrn_reflns_av_sigmaI/netI    .1000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23670
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  600
_diffrn_standards_number         135
_exptl_absorpt_coefficient_mu    .228
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .887
_exptl_absorpt_correction_type   'numerical (SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .1
_refine_diff_density_max         .330
_refine_diff_density_min         -.389
_refine_ls_extinction_coef       .0049(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         3749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .1457
_refine_ls_R_factor_gt           .0665
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.03P)^2^+P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1011
_refine_ls_wR_factor_ref         .1173
_reflns_number_gt                2144
_reflns_number_total             3749
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6081.cif
_cod_data_source_block           I
_cod_original_cell_volume        1436.0(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200988
_cod_database_fobs_code          2200988