(1<i>S</i>,2<i>R</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>)-9,9-Dibromo-2,6,6,10-tetramethyl-1α,2α-epoxytricyclo[5.5.0.0^8,10^]dodecane
Benharref, Ahmed; El Karroumi, Jamal; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha; Acta Crystallographica Section E 69 (2013) o1037–o1038; doi:10.1107/S160053681301502X

data_2238243
_publ_section_title
;
 (1<i>S</i>,2<i>R</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>)-9,9-Dibromo-2,6,6,10-tetramethyl-1\a,2\a-epoxytricyclo[5.5.0.0^8,10^]dodecane
;
_journal_coeditor_code           RZ5070
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1037
_journal_page_last               o1038
_journal_paper_doi               10.1107/S160053681301502X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H24 Br2 O'
_chemical_formula_moiety         'C16 H24 Br2 O'
_chemical_formula_sum            'C16 H24 Br2 O'
_chemical_formula_weight         392.17
_chemical_name_systematic
(1<i>S</i>,2<i>R</i>,7<i>R</i>,8<i>S</i>,10<i>R</i>)-9,9-Dibromo-2,6,6,10-tetramethyl-1\a,2\a-epoxytricyclo[5.5.0.0^8,10^]dodecane
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 91.769(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8056(13)
_cell_length_b                   15.648(3)
_cell_length_c                   12.1390(16)
_cell_measurement_reflns_used    6776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.7
_cell_volume                     1671.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick,2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick,2008)'
_diffrn_ambient_temperature      293(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       '\w and \f'
_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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17250
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.844
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.666
_refine_ls_abs_structure_details 'Flack & Bernardinelli (2000)'
_refine_ls_abs_structure_Flack   0.009(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6776
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0454
_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^)+(0.0633P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5298
_reflns_number_total             6776
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rz5070.cif
_cod_data_source_block           global
_cod_original_cell_volume        1671.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2238243