2-Amino-6-(2,4-dichlorophenyl)-4-oxo-3,5-diphenylcyclohex-2-enecarbonitrile
Ali, A. Jahubar; Athimoolam, S.; Bahadur, S. Asath; Raja, V. P. Alex; Acta Crystallographica Section E 66 (2010) o2593–; doi:10.1107/S1600536810035567

data_2227231
_publ_section_title
;
 2-Amino-6-(2,4-dichlorophenyl)-4-oxo-3,5-diphenylcyclohex-2-enecarbonitrile
;
_journal_coeditor_code           BT5346
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2593
_journal_paper_doi               10.1107/S1600536810035567
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C25 H18 Cl2 N2 O'
_chemical_formula_moiety         'C25 H18 Cl2 N2 O'
_chemical_formula_sum            'C25 H18 Cl2 N2 O'
_chemical_formula_weight         433.31
_chemical_name_systematic
;
2-Amino-6-(2,4-dichlorophenyl)-4-oxo-3,5-diphenylcyclohex-2-enecarbonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                90.00
_cell_angle_beta                 94.697(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8650(9)
_cell_length_b                   14.0010(3)
_cell_length_c                   14.3021(6)
_cell_measurement_reflns_used    4312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.14
_cell_measurement_theta_min      2.14
_cell_volume                     2168.3(2)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>PLATON</i> (Spek, 2009)'
_computing_publication_material  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL/PC</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18613
_diffrn_reflns_theta_full        23.70
_diffrn_reflns_theta_max         23.70
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0688P)^2^+0.6095P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                2457
_reflns_number_total             3269
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5346.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227231
_cod_database_fobs_code          2227231