6-Chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
Koşar, Başak; Göktürk, Ersen; Kazaz, Cavit; Büyükgüngör, Orhan; Demircan, Aydın; Acta Crystallographica Section E 62 (2006) o2144–o2145; doi:10.1107/S1600536806015698

data_2209095
_publ_section_title
;
 6-Chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
;
_journal_coeditor_code           BT2067
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2144
_journal_page_last               o2145
_journal_paper_doi               10.1107/S1600536806015698
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H9 Cl O S'
_chemical_formula_moiety         'C8 H9 Cl O S'
_chemical_formula_sum            'C8 H9 Cl O S'
_chemical_formula_weight         188.66
_chemical_name_systematic
;
6-Chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.33(3)
_cell_angle_beta                 89.07(3)
_cell_angle_gamma                81.43(3)
_cell_formula_units_Z            2
_cell_length_a                   6.651(3)
_cell_length_b                   7.971(3)
_cell_length_c                   8.048(3)
_cell_measurement_reflns_used    5795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.57
_cell_volume                     415.9(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3731
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             196
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.498
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0578P)^2^+0.0767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                1330
_reflns_number_total             1624
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2067.cif
_cod_data_source_block           2
_cod_database_code               2209095
_cod_database_fobs_code          2209095