(<i>E</i>)-2-Bromo-1-[2-(2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]ethanone
Kanchanadevi, J.; Anbalagan, G.; Saravanan, V.; Mohanakrishnan, A. K.; Gunasekaran, B.; Manivannan, V.; Acta Crystallographica Section E 70 (2014) o149–; doi:10.1107/S1600536814000488

data_2239008
_publ_section_title
;
 (<i>E</i>)-2-Bromo-1-[2-(2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]ethanone
;
_journal_coeditor_code           HG5374
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o149
_journal_paper_doi               10.1107/S1600536814000488
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C24 H17 Br N2 O5 S'
_chemical_formula_moiety         'C24 H17 Br N2 O5 S'
_chemical_formula_sum            'C24 H17 Br N2 O5 S'
_chemical_formula_weight         525.37
_chemical_name_systematic
(<i>E</i>)-2-Bromo-1-[2-(2-nitrostyryl)-1-phenylsulfonyl-1<i>H</i>-indol-3-yl]ethanone
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.749(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1823(7)
_cell_length_b                   8.0932(6)
_cell_length_c                   13.8111(12)
_cell_measurement_reflns_used    4350
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.26
_cell_volume                     1110.08(15)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17011
_diffrn_reflns_theta_full        26.31
_diffrn_reflns_theta_max         26.31
_diffrn_reflns_theta_min         2.26
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  0.6087
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.432
_refine_ls_abs_structure_details 'Flack (1983), 2093 Friedel pairs'
_refine_ls_abs_structure_Flack   0.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4323
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0621P)^2^+0.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3368
_reflns_number_total             4323
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5374sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2239008
_cod_database_fobs_code          2239008