(1<i>S</i>*,4a<i>R</i>*,5<i>S</i>*,6<i>S</i>*,8a<i>R</i>*)-3-Benzyl-1-methyl-5,6-diphenyl-3,4,4a,5,6,8a-hexahydro-1<i>H</i>-2,3-benzoxazin-4-one
Wang, Yan; Wu, Jin-Long; Acta Crystallographica Section E 65 (2009) o2930–; doi:10.1107/S1600536809044195

data_2223923
_publ_section_title
(1<i>S</i>*,4a<i>R</i>*,5<i>S</i>*,6<i>S</i>*,8a<i>R</i>*)-3-Benzyl-1-methyl-5,6-diphenyl-3,4,4a,5,6,8a-hexahydro-1<i>H</i>-2,3-benzoxazin-4-one
_journal_coeditor_code           LX2119
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2930
_journal_paper_doi               10.1107/S1600536809044195
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H27 N O2'
_chemical_formula_moiety         'C28 H27 N O2'
_chemical_formula_sum            'C28 H27 N O2'
_chemical_formula_weight         409.51
_chemical_name_systematic
;
(1<i>S</i>*,4a<i>R</i>*,5<i>S</i>*,6<i>S</i>*,8a<i>R</i>*)-3-Benzyl-
1-methyl-5,6-diphenyl-3,4,4a,5,6,8a-hexahydro-1<i>H</i>-2,3-benzoxazin-4-one
;
_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
_cell_angle_alpha                78.168(2)
_cell_angle_beta                 73.178(2)
_cell_angle_gamma                82.8190(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9721(5)
_cell_length_b                   11.0649(7)
_cell_length_c                   13.5780(10)
_cell_measurement_reflns_used    6812
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1119.35(13)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 2006)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2007)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8442
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9850
_exptl_absorpt_correction_T_min  0.9696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.160
_refine_ls_extinction_coef       0.029(2)
_refine_ls_extinction_expression Fc*=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.5200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1132
_reflns_number_gt                2761
_reflns_number_total             3780
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2119.cif
_cod_data_source_block           I
_cod_database_code               2223923
_cod_database_fobs_code          2223923