<i>N</i>-(2,6-Dimethoxypyridin-3-yl)-9-methyl-9<i>H</i>-carbazole-3-sulfonamide
Shan, Guangzhi; Li, Zhuorong; Hu, Laixing; Jiang, Jiandong; Liu, Zongying; Acta Crystallographica Section E 69 (2013) o584–; doi:10.1107/S1600536813007460

data_2237682
_publ_section_title
;
 <i>N</i>-(2,6-Dimethoxypyridin-3-yl)-9-methyl-9<i>H</i>-carbazole-3-sulfonamide
;
_journal_coeditor_code           PK2469
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o584
_journal_paper_doi               10.1107/S1600536813007460
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H19 N3 O4 S'
_chemical_formula_moiety         'C20 H19 N3 O4 S'
_chemical_formula_sum            'C20 H19 N3 O4 S'
_chemical_formula_weight         397.45
_chemical_melting_point_gt       443
_chemical_melting_point_lt       445
_chemical_name_systematic
<i>N</i>-(2,6-Dimethoxypyridin-3-yl)-9-methyl-9<i>H</i>-carbazole-3-sulfonamide
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 124.0270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5078(2)
_cell_length_b                   7.92720(10)
_cell_length_c                   20.9276(3)
_cell_measurement_reflns_used    7976
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.73
_cell_measurement_theta_min      3.29
_cell_volume                     1857.21(5)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008), <i>PLATON</i> (Spek, 2009) and
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4713
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent Xcalibur (Atlas, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11460
_diffrn_reflns_theta_full        66.84
_diffrn_reflns_theta_max         66.84
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.524
_refine_ls_extinction_coef       0.0078(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+1.1436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3161
_reflns_number_total             3280
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2469.cif
_cod_data_source_block           I
_cod_original_cell_volume        1857.20(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237682
_cod_database_fobs_code          2237682