4-(3-Methyl-4,5-dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-1-yl)benzenesulfonamide
Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Youbi, Abdulrahman O.; Makki, Mohamad S. I. T.; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2441–; doi:10.1107/S1600536811033186

data_2231431
_publ_section_title
;
 4-(3-Methyl-4,5-dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-1-yl)benzenesulfonamide
;
_journal_coeditor_code           BT5614
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2441
_journal_paper_doi               10.1107/S1600536811033186
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H17 N3 O2 S'
_chemical_formula_moiety         'C18 H17 N3 O2 S'
_chemical_formula_sum            'C18 H17 N3 O2 S'
_chemical_formula_weight         339.41
_chemical_name_systematic
;
4-(3-Methyl-4,5-dihydro-1<i>H</i>-benzo[<i>g</i>]indazol-1-yl)benzenesulfonamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.7380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.88380(10)
_cell_length_b                   27.3894(4)
_cell_length_c                   12.2399(2)
_cell_measurement_reflns_used    7385
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.18
_cell_measurement_theta_min      3.22
_cell_volume                     1631.67(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11808
_diffrn_reflns_theta_full        74.35
_diffrn_reflns_theta_max         74.35
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            'orange brown'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3255
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0755P)^2^+3.2939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1833
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                3166
_reflns_number_total             3255
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5614.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231431
_cod_database_fobs_code          2231431