Bicyclo[2.2.1]hept-7-yl <i>p</i>-bromobenzoate
Lloyd, Barry A.; Arif, Atta M.; Acta Crystallographica Section E 68 (2012) o3086–o3087; doi:10.1107/S1600536812041268

data_2236198
_publ_section_title
;
 Bicyclo[2.2.1]hept-7-yl <i>p</i>-bromobenzoate
;
_journal_coeditor_code           FJ2598
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3086
_journal_page_last               o3087
_journal_paper_doi               10.1107/S1600536812041268
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H15 Br O2'
_chemical_formula_moiety         'C14 H15 Br O2'
_chemical_formula_sum            'C14 H15 Br O2'
_chemical_formula_weight         295.17
_chemical_melting_point          351
_chemical_name_common            '7-norbornyl <i>p</i>-bromobenzoate'
_chemical_name_systematic
;
Bicyclo[2.2.1]hept-7-yl <i>p</i>-bromobenzoate
;
_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                 109.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7401(2)
_cell_length_b                   6.37670(10)
_cell_length_c                   17.7462(3)
_cell_measurement_reflns_used    3135
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1251.68(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
<i>WinGX</i> (Farrugia, 2012), <i>ORTEP-3 for Windows</i> (Farrugia,
2012)
and
<i>PLATON</i>
(Spek, 2009)
;
_computing_publication_material
;
<i>Mercury</i>  (Macrae <i>et al.</i>, 2008) and <i>publCIF</i>
(Westrip,
2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega'
_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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5495
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    3.271
_exptl_absorpt_correction_T_max  0.5905
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.350
_refine_ls_extinction_coef       0.0091(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0254P)^2^+0.4883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                2469
_reflns_number_total             2882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2598.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236198
_cod_database_fobs_code          2236198