5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran-3-carbonitrile
Rajni Swamy, V.; Krishnakumar, R. V.; Srinivasan, N.; Gunasekaran, P.; Perumal, S.; Acta Crystallographica Section E 68 (2012) o3441–; doi:10.1107/S1600536812046764

data_2237016
_publ_section_title
;
 5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran-3-carbonitrile
;
_journal_coeditor_code           RZ5022
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3441
_journal_paper_doi               10.1107/S1600536812046764
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H24 N2 O2'
_chemical_formula_moiety         'C29 H24 N2 O2'
_chemical_formula_sum            'C29 H24 N2 O2'
_chemical_formula_weight         432.50
_chemical_name_systematic
;
5-Benzoyl-2-(1<i>H</i>-indol-3-yl)-4-[4-(propan-2-yl)phenyl]-4,5-dihydrofuran-
3-carbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.3250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1073(4)
_cell_length_b                   8.1230(2)
_cell_length_c                   17.6160(4)
_cell_measurement_reflns_used    4455
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.5
_cell_volume                     2295.55(9)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.151
_refine_ls_extinction_coef       0.0037(8)
_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   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0478P)^2^+0.3844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                2979
_reflns_number_total             4455
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz5022.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2237016
_cod_database_fobs_code          2237016