A Structure with Through-Space Cyclopropyl π-Interaction
Lloyd, B. A.; Arif, A. M.; Coots, R. J.; Allred, E. L.; Acta Crystallographica Section C 51 (1995) 2059–2062; doi:10.1107/S0108270195003477

data_2004063
_publ_section_title
;
 A Structure with Through-Space Cyclopropyl \p-Interaction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2059
_journal_page_last               2062
_journal_paper_doi               10.1107/S0108270195003477
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
' Recrystallization from ether/petroleum ether at 253 K'
_chemical_formula_sum            'C20 H19 Br O2'
_chemical_formula_weight         371.28
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.15(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.350(3)
_cell_length_b                   13.838(3)
_cell_length_c                   10.509(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1624.7(7)
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3914
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.5103
_exptl_absorpt_correction_T_max  .999772
_exptl_absorpt_correction_T_min  0.721307
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.3818
_refine_ls_number_parameters     208
_refine_ls_number_reflns         1376
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0625
_reflns_number_observed          1376
_reflns_number_total             3732
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sz1004.cif
_cod_data_source_block           sz1004a
_cod_original_cell_volume        1624.72
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H19 Br1 O2'
_cod_database_code               2004063