Configuration of (<i>E</i>)-2-(1-hydroxy-1-methyl-2-oxopropyl)-2-(methylthio)thiolane <i>S</i>-oxide
Brunck, Jörg-Stephan; Voss, Jürgen; Viebrock, Heiko; Olbrich, Falk; Acta Crystallographica Section C 50 (1994) 1370–1372; doi:10.1107/S0108270194002799

data_2009923
_publ_section_title
;
 Configuration of
 (<i>E</i>)-2-(1-hydroxy-1-methyl-2-oxopropyl)-2-(methylthio)thiolane
 <i>S</i>-oxide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1370
_journal_page_last               1372
_journal_paper_doi               10.1107/S0108270194002799
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H16 O3 S2'
_chemical_formula_weight         236.34
_chemical_melting_point          372
_chemical_name_systematic
;
(E)-2-(1-Hydroxy-1-methyl-2-oxopropyl)-2-(methyl-thio)thiolane 1-oxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.0
_cell_angle_beta                 98.81(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.027(4)
_cell_length_b                   10.561(4)
_cell_length_c                   11.768(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      4
_cell_volume                     1108.7(8)
_computing_cell_refinement
'Diffractometer Control Program for the Hilger & Watts (Y290)'
_computing_data_collection
;Diffractometer Control Program for the Hilger & Watts (Y290) (Kopf & Abeln,
 1993)
;
_computing_data_reduction        'WATSHEL (Kopf, 1992)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material
;
CIFTAB SHELXL93; FCF2FOC (Kopf, 1992)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Hilger & Watts (Y290)'
_diffrn_measurement_method       2\q/\w-scan-mode
_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  0.0078
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3543
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.6
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       'Transparent blocks'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.286
_refine_ls_goodness_of_fit_obs   1.257
_refine_ls_hydrogen_treatment    'H-atom treatment ?'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_restrained_S_obs      1.257
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_obs          0.0516
_refine_ls_shift/esd_max         0.098
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0723P)^2^+0.4031P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1617
_refine_ls_wR_factor_obs         0.1418
_reflns_number_observed          2698
_reflns_number_total             3239
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1150.cif
_cod_data_source_block           e4k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '372 K' was changed to '372' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '372 K' was changed to '372' - the
value should be numeric and without a unit
designator.

'_geom_bond_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (23 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1108.7(7)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2009923