1-(4-Fluorophenyl)-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-3-one
Bazgir, Ayoob; Ghorbani, Hosein; Acta Crystallographica Section E 63 (2007) o1495–o1496; doi:10.1107/S160053680700829X

data_2212606
_publ_section_title
1-(4-Fluorophenyl)-2,3-dihydro-1<i>H</i>-naphtho[1,2-<i>e</i>][1,3]oxazin-3-one
_journal_coeditor_code           HK2207
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1495
_journal_page_last               o1496
_journal_paper_doi               10.1107/S160053680700829X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H12 F1 N1 O2'
_chemical_formula_moiety         'C18 H12 F N O2'
_chemical_formula_sum            'C18 H12 F N O2'
_chemical_formula_weight         293.29
_chemical_name_systematic
;
1-(4-Fluorophenyl)-2,3-dihydro-1H-naphtho[1,2-e][1,3]oxazin-3-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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.55(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.319(4)
_cell_length_b                   6.3601(15)
_cell_length_c                   17.331(6)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      1.78
_cell_volume                     1443.3(8)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7507
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.126
_refine_diff_density_min         -0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+0.268P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                2291
_reflns_number_total             3035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2207.cif
_cod_data_source_block           I
_cod_original_cell_volume        1443.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C18 H12 F1 N1 O2'
_cod_database_code               2212606
_cod_database_fobs_code          2212606