5-Chloro-10-oxa-3-thiatricyclo[5.2.1.0^1,5^]dec-8-ene 3,3-dioxide
Koşar, Başak; Göktürk, Ersen; Demircan, Aydın; Büyükgüngör, Orhan; Acta Crystallographica Section E 62 (2006) o4192–o4193; doi:10.1107/S160053680603073X

data_2210351
_publ_section_title
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 5-Chloro-10-oxa-3-thiatricyclo[5.2.1.0^1,5^]dec-8-ene 3,3-dioxide
;
_journal_coeditor_code           OB2041
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4192
_journal_page_last               o4193
_journal_paper_doi               10.1107/S160053680603073X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H9 Cl O3 S'
_chemical_formula_moiety         'C8 H9 Cl O3 S'
_chemical_formula_sum            'C8 H9 Cl O3 S'
_chemical_formula_weight         220.66
_chemical_name_systematic
;
5-Chloro-10-oxa-3-thiatricyclo[5.2.1.0^1,5^]dec-8-ene 3,3-dioxide
;
_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                77.625(10)
_cell_angle_beta                 83.344(10)
_cell_angle_gamma                86.951(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9369(9)
_cell_length_b                   8.1298(11)
_cell_length_c                   8.3373(11)
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.95
_cell_measurement_theta_min      3.19
_cell_volume                     455.97(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7517
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.472
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0640P)^2^+0.0763P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                1640
_reflns_number_total             1786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2041.cif
_cod_data_source_block           2
_cod_original_cell_volume        455.97(10)
_cod_database_code               2210351
_cod_database_fobs_code          2210351