2,3-Dibenzyl-1-(phenylsulfonyl)-1<i>H</i>-indole
Rinderspacher, Alison; Gribble, Gordon W.; Jasinski, Jerry P.; Acta Crystallographica Section E 63 (2007) o669–o670; doi:10.1107/S1600536807000566

data_2212156
_publ_section_title
;
 2,3-Dibenzyl-1-(phenylsulfonyl)-1<i>H</i>-indole
;
_journal_coeditor_code           FL2084
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o669
_journal_page_last               o670
_journal_paper_doi               10.1107/S1600536807000566
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H23 N1 O2 S1'
_chemical_formula_moiety         'C28 H23 N1 O2 S1'
_chemical_formula_sum            'C28 H23 N O2 S'
_chemical_formula_weight         437.56
_chemical_name_systematic
;
2,3-(Dibenzyl)-1-(phenylsulfonyl)-1H-indole
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.6083(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3830(4)
_cell_length_b                   15.6589(6)
_cell_length_c                   12.2180(5)
_cell_measurement_reflns_used    8229
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.1389
_cell_measurement_theta_min      2.1147
_cell_volume                     2176.94(14)
_computing_cell_refinement       'SAINT-NT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker--Nonius APEX2'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27006
_diffrn_reflns_theta_full        30.163
_diffrn_reflns_theta_max         30.163
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_correction_T_min  0.9389
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0453
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000227
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.04P)^2^ + 0.72P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1067
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                4354
_reflns_number_total             6427
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fl2084.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C28 H23 N1 O2 S1'
_cod_database_code               2212156
_cod_database_fobs_code          2212156