(<i>R</i>)-2-[(<i>R</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
Wu, Qin-Pei; Shi, Da-Xin; Wang, Hao; Zhang, Qing-Shan; Acta Crystallographica Section E 65 (2009) o1483–; doi:10.1107/S160053680902039X

data_2222490
_publ_section_title
(<i>R</i>)-2-[(<i>R</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
_journal_coeditor_code           WN2324
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1483
_journal_paper_doi               10.1107/S160053680902039X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H12 O4 S'
_chemical_formula_moiety         'C8 H12 O4 S'
_chemical_formula_sum            'C8 H12 O4 S'
_chemical_formula_weight         204.24
_chemical_name_systematic
;
(<i>R</i>)-2-[(<i>R</i>)-2,2-Dimethyl-1,3-dioxolan-4-yl]-1,3-oxathiolan-5-one
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.60(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5528(13)
_cell_length_b                   9.4029(19)
_cell_length_c                   7.9240(16)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.68
_cell_volume                     467.89(18)
_computing_cell_refinement       'RAPID-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1941
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.201
_refine_ls_abs_structure_details 'Flack (1983), 593 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(13)
_refine_ls_extinction_coef       0.102(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0421
_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^)+(0.088P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1275
_reflns_number_total             1705
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2324.cif
_cod_data_source_block           I
_cod_original_cell_volume        467.89(16)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2222490
_cod_database_fobs_code          2222490