(1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-10-bromomethyl-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
Oukhrib, Abdelouahd; Benharref, Ahmed; Saadi, Mohamed; Daran, Jean-Claude; Berraho, Moha; Acta Crystallographica Section E 68 (2012) o3394–o3395; doi:10.1107/S1600536812046430

data_2236924
_publ_section_title
;
 (1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-10-bromomethyl-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
;
_journal_coeditor_code           IM2411
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3394
_journal_page_last               o3395
_journal_paper_doi               10.1107/S1600536812046430
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C16 H23 Br3'
_chemical_formula_moiety         'C16 H23 Br3'
_chemical_formula_sum            'C16 H23 Br3'
_chemical_formula_weight         455.07
_chemical_name_systematic
;
(1<i>S</i>,3<i>R</i>,8<i>R</i>)-2,2-Dibromo-10-bromomethyl-3,7,7-
trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
;
_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'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2614(5)
_cell_length_b                   12.8215(8)
_cell_length_c                   14.3966(11)
_cell_measurement_reflns_used    3461
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      3.1
_cell_volume                     1709.52(19)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire1, long nozzle)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9721
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    7.066
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.550
_refine_ls_abs_structure_details 'Flack (1983), 1460 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(16)
_refine_ls_extinction_coef       0.0034(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0387P)^2^+0.0947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                3121
_reflns_number_total             3461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2411.cif
_cod_data_source_block           I
_cod_database_code               2236924
_cod_database_fobs_code          2236924