5-Chloro-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole
Hassam, Mohammad; Smith, Vincent J.; Acta Crystallographica Section E 68 (2012) o3357–; doi:10.1107/S1600536812046466

data_2236991
_publ_section_title
;
 5-Chloro-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           PV2597
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3357
_journal_paper_doi               10.1107/S1600536812046466
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H12 Cl N O2 S'
_chemical_formula_moiety         'C15 H12 Cl N O2 S'
_chemical_formula_sum            'C15 H12 Cl N O2 S'
_chemical_formula_weight         305.77
_chemical_melting_point          383
_chemical_name_common            N-Tosyl-5-chloroindole
_chemical_name_systematic
;
5-Chloro-1-(4-methylphenylsulfonyl)-1<i>H</i>-indole
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.991(7)
_cell_length_b                   26.991(7)
_cell_length_c                   7.8345(19)
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    111(2)
_cell_measurement_theta_max      25.81
_cell_measurement_theta_min      3.02
_cell_volume                     5708(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_publication_material
'X-SEED (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      111(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17940
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+5.9559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2760
_reflns_number_total             3565
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            pv2597.cif
_cod_data_source_block           I
_cod_original_cell_volume        5708(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2236991
_cod_database_fobs_code          2236991