5-(4-Methylphenyl)-2,3-diphenyl-5,6-dihydroimidazo[1,2-<i>c</i>]quinazoline
Zhang, Jiankang; Qin, Xiaofen; Zhou, Xingqin; Acta Crystallographica Section E 66 (2010) o2720–; doi:10.1107/S1600536810038961

data_2228047
_publ_section_title
;
 5-(4-Methylphenyl)-2,3-diphenyl-5,6-dihydroimidazo[1,2-<i>c</i>]quinazoline
;
_journal_coeditor_code           VM2044
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2720
_journal_paper_doi               10.1107/S1600536810038961
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C29 H23 N3'
_chemical_formula_moiety         'C29 H23 N3'
_chemical_formula_sum            'C29 H23 N3'
_chemical_formula_weight         413.50
_chemical_name_systematic
;
5-(4-Methylphenyl)-2,3-diphenyl-5,6-dihydroimidazo[1,2-<i>c</i>]quinazoline
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.810(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.006(4)
_cell_length_b                   11.382(3)
_cell_length_c                   11.906(3)
_cell_measurement_reflns_used    2039
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.202
_cell_measurement_theta_min      2.547
_cell_volume                     2168.0(10)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11276
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0596P)^2^+0.8501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                2071
_reflns_number_total             3819
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2044.cif
_cod_data_source_block           I
_cod_original_cell_volume        2167.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228047
_cod_database_fobs_code          2228047