<i>O</i>-Ethyl <i>S</i>-{(<i>S</i>)-1-oxo-1-[(<i>R</i>)-2-oxo-4-phenyloxazolidin-3-yl]propan-2-yl} carbonodithioate
García-Merinos, J. Pablo; López-Ruiz, Heraclio; López, Yliana; Rojas-Lima, Susana; Acta Crystallographica Section E 70 (2014) o584–o585; doi:10.1107/S1600536814007636

data_2239368
_publ_contact_author
;   Juan Pablo Garc\'ia-Merinos
    \'Area Acad\'emica de Qu\'imica
    Universidad Aut\'onoma del Estado de Hidalgo
    Carretera Pachuca-Tulancingo Km. 4.5
    Mineral de La Reforma, Hidalgo
    M\'exico, CP 42076
    Mexico
;
_publ_section_title
;
 <i>O</i>-Ethyl
 <i>S</i>-{(<i>S</i>)-1-oxo-1-[(<i>R</i>)-2-oxo-4-phenyloxazolidin-3-yl]propan-2-yl}
 carbonodithioate
;
_journal_coeditor_code           SU2715
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o584
_journal_page_last               o585
_journal_paper_doi               10.1107/S1600536814007636
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H17 N O4 S2'
_chemical_formula_moiety         'C15 H17 N O4 S2'
_chemical_formula_sum            'C15 H17 N O4 S2'
_chemical_formula_weight         339.42
_chemical_name_systematic
;<i>O</i>-Ethyl
<i>S</i>-{(<i>S</i>)-1-oxo-1-[(<i>R</i>)-2-oxo-4-phenyloxazolidin-3-yl]propan-2-yl} carbonodithioate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.911(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.8558(15)
_cell_length_b                   6.1867(9)
_cell_length_c                   12.3057(17)
_cell_measurement_reflns_used    1321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      1.66
_cell_volume                     823.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'WinGX (Farrugia, 2012) and publcif (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w 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  0.1518
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10191
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.350
_refine_ls_abs_structure_details 'Flack (1983), 6968 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3223
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0945P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                1681
_reflns_number_total             3223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su2715sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2239368
_cod_database_fobs_code          2239368