2-(4-Chlorophenyl)-4-phenyl-1,2-dihydroquinazoline
Derabli, Chamseddine; Boulcina, Raouf; Bouacida, Sofiane; Merazig, Hocine; Debache, Abdelmadjid; Acta Crystallographica Section E 69 (2013) o1653–o1654; doi:10.1107/S1600536813027839

data_2238765
_publ_section_title
;
 2-(4-Chlorophenyl)-4-phenyl-1,2-dihydroquinazoline
;
_journal_coeditor_code           LH5660
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1653
_journal_page_last               o1654
_journal_paper_doi               10.1107/S1600536813027839
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C20 H15 Cl N2'
_chemical_formula_moiety         'C20 H15 Cl N2'
_chemical_formula_sum            'C20 H15 Cl N2'
_chemical_formula_weight         318.79
_chemical_name_systematic
;
2-(4-Chlorophenyl)-4-phenyl-1,2-dihydroquinazoline
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.775(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2563(10)
_cell_length_b                   10.6283(11)
_cell_length_c                   17.6230(19)
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.46
_cell_volume                     1547.8(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2011)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2011)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2011)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and <i>DIAMOND</i>
(Brandenburg &
Berndt, 2001)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 2012)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2002</i> (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8914
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.0024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.9522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                2462
_reflns_number_total             2724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5660.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238765