Crystal structure of 2-[2-phenyl-1-(phenylsulfonyl)ethyl]-1-phenylsulfonyl-1<i>H</i>-indole
Umadevi, M.; Raju, Potharaju; Yamuna, R.; Mohanakrishnan, Arasambattu K.; Chakkaravarthi, G.; Acta Crystallographica Section E 71 (2015) o910–o911; doi:10.1107/S2056989015019428

data_2241280
_publ_section_title
;
 Crystal structure of
 2-[2-phenyl-1-(phenylsulfonyl)ethyl]-1-phenylsulfonyl-1<i>H</i>-indole
;
_journal_coeditor_code           HB7517
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o910
_journal_page_last               o911
_journal_paper_doi               10.1107/S2056989015019428
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C28 H23 N O4 S2'
_chemical_formula_moiety         'C28 H23 N O4 S2'
_chemical_formula_sum            'C28 H23 N O4 S2'
_chemical_formula_weight         501.59
_chemical_name_systematic
;
2-[2-Phenyl-1-(phenylsulfonyl)ethyl]-1-phenylsulfonyl-1<i>H</i>-indole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.479(3)
_cell_angle_beta                 96.926(3)
_cell_angle_gamma                102.253(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7485(6)
_cell_length_b                   10.4930(6)
_cell_length_c                   12.2879(6)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.6
_cell_measurement_theta_min      2.2
_cell_volume                     1212.36(12)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28630
_diffrn_reflns_theta_full        26.79
_diffrn_reflns_theta_max         26.79
_diffrn_reflns_theta_min         2.00
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9459
_exptl_absorpt_correction_T_min  0.9319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0176P)^2^+1.3407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1093
_reflns_number_gt                3744
_reflns_number_total             5104
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7517sup1.cif
_cod_data_source_block           I
_cod_database_code               2241280
_cod_database_fobs_code          2241280