<i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-9-en-<i>anti</i>-11-yl 4-bromobenzoate
Lloyd, Barry A.; Arif, Atta M.; Coots, Robert J.; Acta Crystallographica Section E 69 (2013) o202–o203; doi:10.1107/S1600536812051902

data_2237320
_publ_section_title
;
 <i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-9-en-<i>anti</i>-11-yl
 4-bromobenzoate
;
_journal_coeditor_code           HB7005
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o202
_journal_page_last               o203
_journal_paper_doi               10.1107/S1600536812051902
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C19 H19 Br O2'
_chemical_formula_moiety         'C19 H19 Br O2'
_chemical_formula_sum            'C19 H19 Br O2'
_chemical_formula_weight         359.25
_chemical_melting_point_gt       409.5
_chemical_melting_point_lt       410.5
_chemical_name_systematic
;
<i>endo</i>,<i>endo</i>-Tetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-
9-en-<i>anti</i>-11-yl 4-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                 116.0122(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2569(2)
_cell_length_b                   10.5045(2)
_cell_length_c                   12.2039(2)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1527.32(5)
_computing_cell_refinement       '<i>DENZO-SMN</i> (Otwinowski & Minor, 1997)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction        '<i>DENZO-SMN</i> (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
<i>WinGX</i> (Farrugia, 2012), <i>ORTEP-3</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  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (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'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6702
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  0.7207
_exptl_absorpt_correction_T_min  0.5760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.457
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0223P)^2^+0.8628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                2700
_reflns_number_total             3500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7005.cif
_cod_data_source_block           I
_cod_original_cell_volume        1527.32(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237320
_cod_database_fobs_code          2237320