2,3-O-Isopropylidene-1-O-p-tolylsulfonylglycerol
Kuś, Piotr; Rojkiewicz, Marcin; Zięba, Grzegorz; Jones, Peter G.; Acta Crystallographica Section E Structure Reports Online 65 (2009) o1191–; doi:10.1107/S1600536809015037

data_2238959
_publ_section_title
;
 2,3-O-Isopropylidene-1-O-p-tolylsulfonylglycerol
;
_journal_coeditor_code           BT2935
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              o1191
_journal_paper_doi               10.1107/S1600536809015037
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H18 O5 S'
_chemical_formula_moiety         'C13 H18 O5 S'
_chemical_formula_sum            'C13 H18 O5 S'
_chemical_formula_weight         286.33
_chemical_melting_point          321
_chemical_name_systematic
;
2,3-<i>O</i>-Isopropylidene-1-<i>O</i>-<i>p</i>-tolylsulfonylglycerol
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.385(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.143(2)
_cell_length_b                   5.7297(9)
_cell_length_c                   15.665(2)
_cell_measurement_reflns_used    5579
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.60
_cell_volume                     1359.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12509
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.475
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2339
_reflns_number_total             3357
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2935sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1359.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238959