Structural investigations of a tetracyclic <i>endo</i>-norborenyl derivative
Lloyd, B.A.; Arif, A.M.; Coots, R.J.; Allred, E.L.; Acta Crystallographica Section C 50 (1994) 777–781; doi:10.1107/S0108270193012685

data_2009696
_publ_section_title
;
 Structural investigations of a tetracyclic <i>endo</i>-norborenyl
 derivative
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              777
_journal_page_last               781
_journal_paper_doi               10.1107/S0108270193012685
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H19 Br1 O2'
_chemical_formula_sum            'C19 H19 Br O2'
_chemical_formula_weight         359.27
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   22.4610(10)
_cell_length_b                   22.4610(10)
_cell_length_c                   6.1910(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    148
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     3123.3(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3094
_diffrn_reflns_theta_max         65
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.6314
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.7288
_exptl_absorpt_correction_type   'empirical, \y scan'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.270
_refine_ls_extinction_coef       g=1.18(2)E-6
_refine_ls_extinction_method     'F~corr~ = F~c~/[1+gF~c~^2^sin^2^(\q)]^1/4^'
_refine_ls_goodness_of_fit_obs   1.625
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     257
_refine_ls_number_reflns         1514
_refine_ls_R_factor_obs          0.0256
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0262
_reflns_number_observed          1514
_reflns_number_total             3054
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            hh1063.cif
_cod_data_source_block           hh1063_structure_1_of_1
_cod_original_cell_volume        3123.23
_cod_original_formula_sum        'C19 H19 Br1 O2'
_cod_database_code               2009696