3a-Bromoperhydro-2,6a-epoxyoxireno[<i>e</i>][2]benzofuran
Koşar, Başak; Karaarslan, Muhsin; Demircan, Aydın; Büyükgüngör, Orhan; Acta Crystallographica Section E 63 (2007) o3691–o3691; doi:10.1107/S1600536807037233

data_2214993
_publ_section_title
;
 3a-Bromoperhydro-2,6a-epoxyoxireno[<i>e</i>][2]benzofuran
;
_journal_coeditor_code           BT2437
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3691
_journal_page_last               o3691
_journal_paper_doi               10.1107/S1600536807037233
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C8 H9 Br O3'
_chemical_formula_moiety         'C8 H9 Br O3'
_chemical_formula_sum            'C8 H9 Br O3'
_chemical_formula_weight         233.06
_chemical_name_systematic
;
3a-Bromoperhydro-2,6a-epoxyoxireno[e][2]benzofuran
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.9963(8)
_cell_length_b                   7.9963(8)
_cell_length_c                   25.793(4)
_cell_measurement_reflns_used    8780
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.55
_cell_volume                     1649.2(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Stoe IPDS 2'
_diffrn_measurement_method       \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  0.1427
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5824
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    4.945
_exptl_absorpt_correction_T_max  0.1571
_exptl_absorpt_correction_T_min  0.0594
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.290
_refine_ls_abs_structure_details 'Flack (1983), with 522 Friedel pairs'
_refine_ls_abs_structure_Flack   0.34(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                1117
_reflns_number_total             1426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2437.cif
_cod_data_source_block           I
_cod_database_code               2214993
_cod_database_fobs_code          2214993