(4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]-1,3-oxazolidin-2-one
Gainsford, Graeme J.; Clinch, Keith; Acta Crystallographica Section E 68 (2012) o2082–; doi:10.1107/S1600536812025809

data_2235509
_publ_section_title
;
 (4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]-1,3-oxazolidin-2-one
;
_journal_coeditor_code           IM2379
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2082
_journal_paper_doi               10.1107/S1600536812025809
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C6 H11 N O3 S'
_chemical_formula_moiety         'C6 H11 N O3 S'
_chemical_formula_sum            'C6 H11 N O3 S'
_chemical_formula_weight         177.22
_chemical_name_systematic
;
(4<i>R</i>,5<i>S</i>)-4-Hydroxymethyl-5-[(methylsulfanyl)methyl]-
1,3-oxazolidin-2-one
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 109.837(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7821(4)
_cell_length_b                   7.9620(3)
_cell_length_c                   11.5472(4)
_cell_measurement_reflns_used    6722
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      34.78
_cell_measurement_theta_min      3.38
_cell_volume                     845.99(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction
;
SAINT (Bruker, 2005)
;
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type
;
Bruker--Nonius APEXII CCD area-detector diffractometer
;
_diffrn_measurement_method       'phi and omega scans'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16080
_diffrn_reflns_theta_full        34.81
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Blessing (1995) and SADABS (Sheldrick, 1996)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.207
_refine_ls_abs_structure_details 'Flack (1983), 1409 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0347P)^2^+0.1867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0597
_reflns_number_gt                3091
_reflns_number_total             3172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2379.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2235509
_cod_database_fobs_code          2235509