8-(4-Chlorobenzylidene)-4-(4-chlorophenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
Jian, Fangfang; Zhai, Xin; Acta Crystallographica Section E 66 (2010) o1423–; doi:10.1107/S1600536810017769

data_2226084
_publ_section_title
;
 8-(4-Chlorobenzylidene)-4-(4-chlorophenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
;
_journal_coeditor_code           CV2704
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1423
_journal_paper_doi               10.1107/S1600536810017769
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H21 Cl2 N'
_chemical_formula_moiety         'C28 H21 Cl2 N'
_chemical_formula_sum            'C28 H21 Cl2 N'
_chemical_formula_weight         442.36
_chemical_melting_point          446
_chemical_name_systematic
;
8-(4-Chlorobenzylidene)-4-(4-chlorophenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
;
_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                82.028(2)
_cell_angle_beta                 89.3450(10)
_cell_angle_gamma                71.335(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0583(10)
_cell_length_b                   10.6483(10)
_cell_length_c                   10.8792(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     1092.58(18)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'omega 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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5765
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0490P)^2^+0.2862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                3211
_reflns_number_total             3810
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2704.cif
_cod_data_source_block           I
_cod_original_cell_volume        1092.53(18)
_cod_database_code               2226084
_cod_database_fobs_code          2226084