2-(4-Chlorophenyl)-3-{[(1<i>E</i>)-(4-chlorophenyl)methylene]amino}-2,3-dihydroquinazolin-4(1<i>H</i>)-one
Butcher, Ray J.; Jasinski, Jerry P.; Narayana, B.; Sunil, K.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o4025–o4026; doi:10.1107/S1600536807043632

data_2215602
_publ_contact_author_address
;
Department of Chemistry
Keene State College
229 Main Street
Keene, New Hampshire 03435-2001
USA
;
_publ_contact_author_email       jjasinski@keene.edu
_publ_contact_author_fax         '603 358-2987'
_publ_contact_author_name        'Jasinski, Jerry P.'
_publ_contact_author_phone       '603 358-2563'
_publ_section_title
2-(4-Chlorophenyl)-3-{[(1<i>E</i>)-(4-chlorophenyl)methylene]amino}-2,3-dihydroquinazolin-4(1<i>H</i>)-one
_journal_coeditor_code           NC2054
_journal_date_accepted           2007-09-05
_journal_date_recd_electronic    2007-08-09
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4025
_journal_page_last               o4026
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807043632
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C21 H15 Cl2 N3 O'
_chemical_formula_moiety         'C21 H15 Cl2 N3 O'
_chemical_formula_sum            'C21 H15 Cl2 N3 O'
_chemical_formula_weight         396.26
_chemical_name_systematic
;
2-(4-Chlorophenyl)-3-{[(1E)-(4-chlorophenyl)methylene]amino}-2,3-
dihydroquinazolin-4(1H)-one
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.010(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8774(2)
_cell_length_b                   13.7315(3)
_cell_length_c                   20.4667(8)
_cell_measurement_reflns_used    4254
_cell_measurement_temperature    203
_cell_measurement_theta_max      32.4924
_cell_measurement_theta_min      4.7208
_cell_volume                     1918.37(10)
_computing_cell_refinement       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_collection       '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction        '<i>CrysAlisPro</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>ORTEP-3</i> (Farrugia, 1997)'
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 1997)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 1997)'
_diffrn_ambient_temperature      203
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.1264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16112
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.57
_diffrn_reflns_theta_min         4.73
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.629
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         6303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.629
_refine_ls_R_factor_all          0.1256
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                2674
_reflns_number_total             6303
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        1918.36(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215602
_cod_database_fobs_code          2215602