3-(2-Bromobutanoyl)spiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
Shan-Zhong Jian; Ming Lei; Acta Crystallographica Section E 61 (2005) o3196–o3197; doi:10.1107/S1600536805027881

data_2206978
_publ_section_title
3-(2-Bromobutanoyl)spiro[2<i>H</i>-1,3-benzoxazine-2,1'-cyclohexan]-4(3<i>H</i>)-one
_journal_coeditor_code           HG6244
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3196
_journal_page_last               o3197
_journal_paper_doi               10.1107/S1600536805027881
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C17 H20 Br N O3'
_chemical_formula_moiety         'C17 H20 Br N O3'
_chemical_formula_sum            'C17 H20 Br N O3'
_chemical_formula_weight         366.25
_chemical_name_systematic
;
3-(2-Bromobutanoyl)spiro[2H-1,3-benzoxazine-2,1'-cyclohexan]-4(3H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 92.795(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9022(7)
_cell_length_b                   17.6360(10)
_cell_length_c                   16.8688(8)
_cell_measurement_reflns_used    10907
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.2
_cell_volume                     3239.5(3)
_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)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14339
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    2.55
_exptl_absorpt_correction_T_max  0.600
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.339
_refine_ls_extinction_coef       0.0024(3)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.5231P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                2919
_reflns_number_total             3481
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6244.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2206978
_cod_database_fobs_code          2206978