1,1-Bis(4-fluorophenyl)-3,4-dihydro-1<i>H</i>-1,3-oxazino[3,4-<i>a</i>]indole
Fu, Weijun; Deng, Dongsheng; Hong, Dongfeng; Wang, Zhiqiang; Ji, Baoming; Acta Crystallographica Section E 64 (2008) o2227–; doi:10.1107/S160053680803376X

data_2219991
_publ_section_title
1,1-Bis(4-fluorophenyl)-3,4-dihydro-1<i>H</i>-1,3-oxazino[3,4-<i>a</i>]indole
_journal_coeditor_code           SI2115
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2227
_journal_paper_doi               10.1107/S160053680803376X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C23 H17 F2 N O'
_chemical_formula_moiety         'C23 H17 F2 N O'
_chemical_formula_sum            'C23 H17 F2 N O'
_chemical_formula_weight         361.38
_chemical_name_systematic
;
1,1-Bis(4-fluorophenyl)-3,4-dihydro-1<i>H</i>-1,3-oxazino[3,4-<i>a</i>]indole
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.6150(10)
_cell_angle_beta                 80.7510(10)
_cell_angle_gamma                76.9900(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9845(11)
_cell_length_b                   11.2002(11)
_cell_length_c                   15.1964(16)
_cell_measurement_reflns_used    3583
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.31
_cell_volume                     1797.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13827
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.128
_refine_diff_density_min         -0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0461P)^2^+0.2061P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                4487
_reflns_number_total             6630
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2115.cif
_cod_data_source_block           I
_cod_database_code               2219991
_cod_database_fobs_code          2219991