Crystal structure of 4-(2-azidophenyl)-5-benzoyl-2-(1<i>H</i>-indol-3-yl)-1<i>H</i>-pyrrole-3-carbonitrile
Vimala, G.; Raja, J. Kamal; Naaz, Y. Amina; Preumal, P. T.; SubbiahPandi, A.; Acta Crystallographica Section E 71 (2015) o335–o336; doi:10.1107/S2056989015006921

data_2240678
_publ_section_title
;
 Crystal structure of
 4-(2-azidophenyl)-5-benzoyl-2-(1<i>H</i>-indol-3-yl)-1<i>H</i>-pyrrole-3-carbonitrile
;
_journal_coeditor_code           HB7394
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o335
_journal_page_last               o336
_journal_paper_doi               10.1107/S2056989015006921
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C26 H16 N6 O'
_chemical_formula_moiety         'C26 H16 N6 O'
_chemical_formula_sum            'C26 H16 N6 O'
_chemical_formula_weight         428.45
_chemical_name_systematic
4-(2-Azidophenyl)-5-benzoyl-2-(1<i>H</i>-indol-3-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                108.070(3)
_cell_angle_beta                 105.164(4)
_cell_angle_gamma                90.256(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1834(6)
_cell_length_b                   11.3713(8)
_cell_length_c                   12.6853(8)
_cell_measurement_reflns_used    5359
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.59
_cell_volume                     1078.42(13)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20625
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0727P)^2^+0.1697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                3062
_reflns_number_total             4315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7394sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               2240678
_cod_database_fobs_code          2240678