9-Chloro-2,3-diphenyl-5,6-dihydroimidazo[1,2-<i>c</i>]quinazolin-5-one <i>N</i>,<i>N</i>-dimethylformamide solvate
Da-Qing Shi; Zheng-Yi Li; Chun-Ling Shi; Qi-Ya Zhuang; Xiang-Shan Wang; Yong Zhang; Acta Crystallographica Section E 60 (2004) o2032–o2034; doi:10.1107/S1600536804025553

data_2204555
_publ_section_title
;
 9-Chloro-2,3-diphenyl-5,6-dihydroimidazo[1,2-<i>c</i>]quinazolin-5-one
 <i>N</i>,<i>N</i>-dimethylformamide solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2032
_journal_page_last               o2034
_journal_paper_doi               10.1107/S1600536804025553
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C22 H14 Cl N3 O, C3 H7 N O'
_chemical_formula_moiety         'C22 H14 Cl N3 O, C3 H7 N O'
_chemical_formula_sum            'C25 H21 Cl N4 O2'
_chemical_formula_weight         444.91
_chemical_melting_point          .593E-305
_chemical_name_systematic
;
9-Chloro-2,3-diphenyl-5,6-dihydroimidazo[1,2-c]quinazolin-5-one
N,N-dimethylformamide solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.370(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9157(10)
_cell_length_b                   11.2560(13)
_cell_length_c                   21.496(3)
_cell_measurement_reflns_used    8583
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2139.4(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    reference?
_computing_publication_material  reference?
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23135
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.8880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.9166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                4260
_reflns_number_total             4886
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6420.cif
_cod_data_source_block           I
_cod_original_cell_volume        2139.4(4)
_cod_original_sg_symbol_Hall     '-p 2yn'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204555
_cod_database_fobs_code          2204555