3-(4-Fluorophenyl)-2-morpholinoquinazolin-4(3<i>H</i>)-one
Chang-Quan Cai; Hong Luo; Ping He; Zhen-Zhen Yang; Acta Crystallographica Section E 63 (2007) o3196–o3196; doi:10.1107/S1600536807027535

data_2214278
_publ_section_title
;
 3-(4-Fluorophenyl)-2-morpholinoquinazolin-4(3<i>H</i>)-one
;
_journal_coeditor_code           IS2172
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3196
_journal_page_last               o3196
_journal_paper_doi               10.1107/S1600536807027535
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H16 F N3 O2'
_chemical_formula_moiety         'C18 H16 F N3 O2'
_chemical_formula_sum            'C18 H16 F N3 O2'
_chemical_formula_weight         325.34
_chemical_name_systematic
;
3-(4-Fluorophenyl)-2-morpholinoquinazolin-4(3H)-one
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   22.9526(7)
_cell_length_b                   22.9526(7)
_cell_length_c                   12.7318(7)
_cell_measurement_reflns_used    8691
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.51
_cell_volume                     6707.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 4K 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  0.0806
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37145
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0883P)^2^+2.6139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                3033
_reflns_number_total             3665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2172.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2214278
_cod_database_fobs_code          2214278