2-(Biphenyl-4-yl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one
Maksymilian Chruszcz; Gary M. Chinigo; Scott M. Capitosti; Milton L. Brown; Wladek Minor; Acta Crystallographica Section E 63 (2007) o891–o893; doi:10.1107/S1600536807002103

data_2212293
_publ_section_title
;
 2-(Biphenyl-4-yl)-2,3-dihydroquinazolin-4(1<i>H</i>)-one
;
_journal_coeditor_code           LH2293
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o891
_journal_page_last               o893
_journal_paper_doi               10.1107/S1600536807002103
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H16 N2 O'
_chemical_formula_moiety         'C20 H16 N2 O'
_chemical_formula_sum            'C20 H16 N2 O'
_chemical_formula_weight         300.35
_chemical_name_systematic
;
2-(Biphenyl-4-yl)-2,3-dihydroquinazolin-4(1H)-one
;
_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_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL-3000SM automatic completion and interactive editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 96.180(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   15.4850(10)
_cell_length_b                   9.0250(10)
_cell_length_c                   11.0420(10)
_cell_measurement_reflns_used    29267
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.6
_cell_volume                     1534.2(2)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics
;
HKL-3000SM,
MERCURY (Macrae <i>et al.</i>,  2006)
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 (Farrugia, 1997) and
POV-Ray (The <i>POV-RAY</i> Team, 2004)
;
_computing_publication_material  HKL-3000SM
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and
HKL-3000SM
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1997) and
HKL-3000SM (Minor <i>et al.</i>,  2006)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            29267
_diffrn_reflns_reduction_process
;
 data merged using denzo and scalepack by evaluating a new profile for each
 reflection based on spots lying within a pre-specified radius
;
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             632.0
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0934P)^2^+0.711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1653
_reflns_number_gt                2971
_reflns_number_total             3373
_reflns_observed_criterion       I>-3\s(I)
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2293.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212293
_cod_database_fobs_code          2212293