Conformation and hydrogen bonding for the bicyclic compound 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
Pett, Virginia B.; Haynes, LeRoy W.; Acta Crystallographica Section C 64 (2008) o485–o488; doi:10.1107/S0108270108022439

data_2016785
_publ_section_title
;
 Conformation and hydrogen bonding for the bicyclic compound
 3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
;
_journal_coeditor_code           SQ3155
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o485
_journal_page_last               o488
_journal_paper_doi               10.1107/S0108270108022439
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H10 O6 S'
_chemical_formula_moiety         'C8 H10 O6 S1'
_chemical_formula_sum            'C8 H10 O6 S'
_chemical_formula_weight         234.22
_chemical_name_systematic
;
3-thiabicyclo[3.2.0]heptane-6,7-dicarboxylic acid 3,3-dioxide
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.051(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.497(3)
_cell_length_b                   6.1203(8)
_cell_length_c                   17.188(2)
_cell_measurement_reflns_used    7020
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.482
_cell_measurement_theta_min      2.557
_cell_volume                     1803.5(4)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008), ORTEP-3 (Farrugia, 1997) and
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13348
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.9231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                3212
_reflns_number_total             4458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3155.cif
_cod_data_source_block           II
_cod_original_cell_volume        1803.4(4)
_cod_original_sg_symbol_Hall     '-P 2YBC'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H10 O6 S1'
_cod_database_code               2016785
_cod_database_fobs_code          2016785