5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate
AaminaNaaz, Y.; Kamalraja, Jayabal; Perumal, Paramasivam T.; SubbiahPandi, A.; IUCrData 1 (2016) x160597–; doi:10.1107/S2414314616005976

data_1543131
_publ_section_title
;
 5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           HG4002
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160597
_journal_paper_doi               10.1107/S2414314616005976
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C26 H15 Br N4 O3, C2 H6 O S'
_chemical_formula_moiety         'C26 H15 Br N4 O3, C2 H6 O S'
_chemical_formula_sum            'C28 H21 Br N4 O4 S'
_chemical_formula_weight         589.46
_chemical_name_systematic
'5-Benzoyl-2-(5-bromo-1<i>H</i>-indol-3-yl)-4-(4-nitrophenyl)-1<i>H</i>-pyrrole-3-carbonitrile dimethyl sulfoxide monosolvate'
_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                79.638(2)
_cell_angle_beta                 82.454(2)
_cell_angle_gamma                82.371(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1721(3)
_cell_length_b                   11.2475(3)
_cell_length_c                   12.0154(4)
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.32
_cell_volume                     1332.14(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2008)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PLATON</i> (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.1082
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24122
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.664
_refine_ls_extinction_coef       0.0085(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0000P)^2^+1.7603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1861
_reflns_number_gt                3272
_reflns_number_total             4694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            hg4002sup1.cif
_cod_data_source_block           I
_cod_database_code               1543131
_cod_database_fobs_code          1543131