5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(naphthalen-2-yl)-1<i>H</i>-pyrrole-3-carbonitrile
Vimala, G.; Raja, J. Kamal; Perumal, P. T.; SubbiahPandi, A.; IUCrData 1 (2016) x160526–; doi:10.1107/S2414314616005265

data_1543091
_publ_section_title
;
 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(naphthalen-2-yl)-1<i>H</i>-pyrrole-3-carbonitrile
;
_journal_coeditor_code           SU4022
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160526
_journal_paper_doi               10.1107/S2414314616005265
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C30 H19 N3 O'
_chemical_formula_moiety         'C30 H19 N3 O'
_chemical_formula_sum            'C30 H19 N3 O'
_chemical_formula_weight         437.48
_chemical_name_systematic
5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-(naphthalen-2-yl)-1<i>H</i>-pyrrole-3-carbonitrile
_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                111.720(2)
_cell_angle_beta                 93.883(2)
_cell_angle_gamma                91.653(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2688(4)
_cell_length_b                   10.5322(4)
_cell_length_c                   11.2934(4)
_cell_measurement_reflns_used    2997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.95
_cell_volume                     1130.18(8)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT and XPREP (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL-97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25456
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.742
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.742
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0737P)^2^+1.3759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                2997
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1130.18(7)
_cod_database_code               1543091
_cod_database_fobs_code          1543091