2-Amino-4,6-diphenyl-4<i>H</i>-1,3-oxazinium trifluoroacetate
Shen-Lin Huang; Cui-Rong Sun; Acta Crystallographica Section E 61 (2005) o3149–o3151; doi:10.1107/S1600536805027376

data_2207034
_publ_section_title
;
 2-Amino-4,6-diphenyl-4<i>H</i>-1,3-oxazinium trifluoroacetate
;
_journal_coeditor_code           OB6578
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3149
_journal_page_last               o3151
_journal_paper_doi               10.1107/S1600536805027376
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H15 N2 O +, C2 F3 O2 -'
_chemical_formula_moiety         'C16 H15 N2 O +, C2 F3 O2 -'
_chemical_formula_sum            'C18 H15 F3 N2 O3'
_chemical_formula_weight         364.32
_chemical_name_systematic
;
2-Amino-4,6-diphenyl-4H-1,3-oxazinium trifluoroacetate
;
_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                90.62(2)
_cell_angle_beta                 92.68(2)
_cell_angle_gamma                91.03(2)
_cell_formula_units_Z            4
_cell_length_a                   10.341(2)
_cell_length_b                   11.867(2)
_cell_length_c                   14.409(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      13.68
_cell_measurement_theta_min      6.55
_cell_volume                     1765.9(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL/PC (Siemens, 1991)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7215
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        2.78
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.0093(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0447
_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^)+(0.056P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                3495
_reflns_number_total             6591
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6578.cif
_cod_data_source_block           I
_cod_database_code               2207034
_cod_database_fobs_code          2207034