(1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3-dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane]
Mehta, Goverdhan; Khan, Tabrez Babu; Acta Crystallographica Section E 68 (2012) o2411–o2412; doi:10.1107/S1600536812029777

data_2235781
_publ_section_title
;
 (1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3-dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane]
;
_journal_coeditor_code           DS2204
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2411
_journal_page_last               o2412
_journal_paper_doi               10.1107/S1600536812029777
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H19 Br O3'
_chemical_formula_moiety         'C13 H19 Br O3'
_chemical_formula_sum            'C13 H19 Br O3'
_chemical_formula_weight         303.19
_chemical_name_systematic
;
(1'<i>S</i>,6'<i>S</i>,8'<i>S</i>,9'<i>R</i>)-9'-Bromo-12'-oxaspiro[1,3-
dioxolane-2,4'-tricyclo[6.3.1.0^1,6^]dodecane]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0159(3)
_cell_length_b                   12.6619(3)
_cell_length_c                   10.2763(2)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.63
_cell_volume                     1276.63(5)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11338
_diffrn_reflns_theta_full        25.44
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    3.214
_exptl_absorpt_correction_T_max  0.6442
_exptl_absorpt_correction_T_min  0.4456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          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^)+(0.0436P)^2^+0.2892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1859
_reflns_number_total             2368
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235781
_cod_database_fobs_code          2235781