3-[(2<i>R</i>*,3<i>S</i>*)-3-(2-Methoxyanilino)-2-methyl-3-phenylpropionyl]spiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
Shan-Zhong Jian; Jian-Ming Gu; Yan-Guang Wang; Acta Crystallographica Section E 61 (2005) o990–o991; doi:10.1107/S1600536805007361

data_2205428
_publ_section_title
3-[(2<i>R</i>*,3<i>S</i>*)-3-(2-Methoxyanilino)-2-methyl-3-phenylpropionyl]spiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o990
_journal_page_last               o991
_journal_paper_doi               10.1107/S1600536805007361
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H32 N2 O4'
_chemical_formula_moiety         'C30 H32 N2 O4'
_chemical_formula_sum            'C30 H32 N2 O4'
_chemical_formula_weight         484.59
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1025(4)
_cell_length_b                   11.0675(5)
_cell_length_c                   19.0716(2)
_cell_measurement_reflns_used    42864
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     5087.4(3)
_computing_cell_refinement       'PROCESS-AUTO (V1.06; Rigaku,1998)'
_computing_data_collection       'PROCESS-AUTO (V1.06; Rigaku,1998)'
_computing_data_reduction
'CrystalStructure (Version 3.60; Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Version 3.60; Rigaku/MSC, 2004)'
_computing_structure_refinement  'CRYSTALS (Watkin,1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick,1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9919
_diffrn_measured_fraction_theta_max 0.9739
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43304
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       24E1(3)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2604
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0003Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2604
_reflns_number_total             5694
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bv6011.cif
_cod_data_source_block           3
_cod_database_code               2205428