(1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-11-Bromo-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
Benharref, Ahmed; El karroumi, Jamal; El Ammari, Lahcen; Saadi, Mohamed; Berraho, Moha; Acta Crystallographica Section E 69 (2013) o1283–; doi:10.1107/S1600536813019697

data_2238440
_publ_section_title
;
 (1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-11-Bromo-10-bromomethyl-2,2-dichloro-3,7,7-trimethyltricyclo[6.4.0.0^1,3^]dodec-9-ene
;
_journal_coeditor_code           TK5241
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1283
_journal_paper_doi               10.1107/S1600536813019697
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C16 H22 Br2 Cl2'
_chemical_formula_moiety         'C16 H22 Br2 Cl2'
_chemical_formula_sum            'C16 H22 Br2 Cl2'
_chemical_formula_weight         445.06
_chemical_name_systematic
(1<i>S</i>,3<i>R</i>,8<i>R</i>,11<i>S</i>)-11-Bromo-10-bromomethyl-2,2-dichloro-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                   8.2594(7)
_cell_length_b                   13.0352(11)
_cell_length_c                   16.6241(13)
_cell_measurement_reflns_used    3653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.8
_cell_volume                     1789.8(3)
_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 (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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10693
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    4.817
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELXS97 (Sheldrick,2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.542
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), 614 Friedel pairs'
_refine_ls_abs_structure_Flack   0.022(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+1.2463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                3183
_reflns_number_total             3654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5241.cif
_cod_data_source_block           I
_cod_database_code               2238440
_cod_database_fobs_code          2238440