(2<i>S</i>,7<i>R</i>)-2-Benzyloxy-7-bromomethyl-1,2,7-trimethylbicyclo[2.2.1]heptane
Ya-Wen Wang; Yu Peng; Acta Crystallographica Section E 62 (2006) o3885–o3886; doi:10.1107/S1600536806031606

data_2210209
_publ_section_title
(2<i>S</i>,7<i>R</i>)-2-Benzyloxy-7-bromomethyl-1,2,7-trimethylbicyclo[2.2.1]heptane
_journal_coeditor_code           EZ2019
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3885
_journal_page_last               o3886
_journal_paper_doi               10.1107/S1600536806031606
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H25 Br O'
_chemical_formula_moiety         'C18 H25 Br O'
_chemical_formula_sum            'C18 H25 Br O'
_chemical_formula_weight         337.29
_chemical_name_systematic
;
(2S,7R)-2-Benzyloxy-7-bromomethyl-1,2,7-trimethylbicyclo[2.2.1]heptane
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.719(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1721(3)
_cell_length_b                   7.9624(3)
_cell_length_c                   14.5849(6)
_cell_measurement_reflns_used    1962
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.6
_cell_volume                     828.76(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5095
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.475
_exptl_absorpt_correction_T_max  0.5655
_exptl_absorpt_correction_T_min  0.4159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.37
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.030(12)
_refine_ls_extinction_coef       0.060(4)
_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   0.97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.038
_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^)+(0.0411P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                2336
_reflns_number_total             3480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2019.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2210209
_cod_database_fobs_code          2210209