3-[(2<i>R</i>*,3<i>S</i>*)-3-(4-Chlorophenyl)-3-(2-methoxyanilino)-2-methylpropionyl]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) o814–o815; doi:10.1107/S1600536805005854

data_2205501
_publ_section_title
3-[(2<i>R</i>*,3<i>S</i>*)-3-(4-Chlorophenyl)-3-(2-methoxyanilino)-2-methylpropionyl]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              o814
_journal_page_last               o815
_journal_paper_doi               10.1107/S1600536805005854
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C30 H31 Cl N2 O4'
_chemical_formula_moiety         'C30 H31 Cl N2 O4'
_chemical_formula_sum            'C30 H31 Cl N2 O4'
_chemical_formula_weight         519.04
_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'
_cell_angle_alpha                90
_cell_angle_beta                 132.0900(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7792(3)
_cell_length_b                   16.7390(2)
_cell_length_c                   14.6920(3)
_cell_measurement_reflns_used    13437
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     2697.24(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO  (Rigaku Corporation,1998)'
_computing_data_reduction        'CrystalStructure 3.6.0 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'WinGX (Farrugia, 1999)'
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  'CRYSTALS (Watkin et al.,1996)'
_computing_structure_solution    'SHELXS97 (Sheldrick,1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9840
_diffrn_measured_fraction_theta_max 0.9786
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25182
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       23E1(4)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5221
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0009Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                5221
_reflns_number_total             6039
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hg6138.cif
_cod_data_source_block           3
_cod_original_cell_volume        2697.24(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205501
_cod_database_fobs_code          2205501