(1'<i>S</i>,2'<i>S</i>,5'<i>R</i>)-3-(2-Bromopropionyl)-2'-isopropyl-5'-methylspiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
Yuan, Qing; Lei, Ming; Acta Crystallographica Section E 62 (2006) o3011–o3012; doi:10.1107/S1600536806017296

data_2209566
_publ_section_title
(1'<i>S</i>,2'<i>S</i>,5'<i>R</i>)-3-(2-Bromopropionyl)-2'-isopropyl-5'-methylspiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
_journal_coeditor_code           JH2017
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3011
_journal_page_last               o3012
_journal_paper_doi               10.1107/S1600536806017296
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H26 Br N O3'
_chemical_formula_moiety         'C20 H26 Br N O3'
_chemical_formula_sum            'C20 H26 Br N O3'
_chemical_formula_weight         408.33
_chemical_name_systematic
;
(1'S,2'S,5'<i>R</i>)-3-(2-Bromopropionyl)-2'-isopropyl-5'-
methylspiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7388(3)
_cell_length_b                   14.0200(8)
_cell_length_c                   15.9341(7)
_cell_measurement_reflns_used    19890
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      1.45
_cell_volume                     1952.21(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18127
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.462
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.3642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                3817
_reflns_number_total             4380
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2017.cif
_cod_data_source_block           I
_cod_database_code               2209566
_cod_database_fobs_code          2209566