(3,4-Dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
Dibrov, Sergey; Carnevali, Maia; Hermann, Thomas; Acta Crystallographica Section E 66 (2010) o3088–; doi:10.1107/S1600536810044788

data_2228478
_publ_section_title
;
 (3,4-Dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
;
_journal_coeditor_code           NG5055
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3088
_journal_paper_doi               10.1107/S1600536810044788
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H16 O6 S'
_chemical_formula_moiety         'C12 H16 O6 S'
_chemical_formula_sum            'C12 H16 O6 S'
_chemical_formula_weight         288.31
_chemical_name_systematic
;
(3,4-Dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.414(4)
_cell_length_b                   10.172(8)
_cell_length_c                   24.080(18)
_cell_measurement_reflns_used    3862
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.62
_cell_volume                     1326.1(17)
_computing_cell_refinement       'SMART (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SMART (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            14329
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.194
_refine_ls_abs_structure_details 'Flack (1983), with 1174 Friedel pairs'
_refine_ls_abs_structure_Flack   0.47(12)
_refine_ls_extinction_coef       0.0054(12)
_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   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0413P)^2^+0.5008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                2333
_reflns_number_total             3154
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5055.cif
_cod_data_source_block           I
_cod_original_cell_volume        1326.0(17)
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_database_code               2228478
_cod_database_fobs_code          2228478