3-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-oxazolidin-2-one
Ma, Cong-Hui; Li, Xiao-Feng; An, Yan; Wen, Yong-Hong; Acta Crystallographica Section E 66 (2010) o2472–; doi:10.1107/S1600536810034264

data_2227280
_publ_section_title
;
 3-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-oxazolidin-2-one
;
_journal_coeditor_code           BV2154
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2472
_journal_paper_doi               10.1107/S1600536810034264
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H12 N2 O2 S2'
_chemical_formula_moiety         'C12 H12 N2 O2 S2'
_chemical_formula_sum            'C12 H12 N2 O2 S2'
_chemical_formula_weight         280.36
_chemical_name_systematic
;
3-[2-(1,3-Benzothiazol-2-ylsulfanyl)ethyl]-1,3-oxazolidin-2-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.864(5)
_cell_angle_beta                 97.715(5)
_cell_angle_gamma                97.011(5)
_cell_formula_units_Z            2
_cell_length_a                   6.5804(4)
_cell_length_b                   7.8331(5)
_cell_length_c                   12.5890(7)
_cell_measurement_reflns_used    2669
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2354
_cell_measurement_theta_min      3.5990
_cell_volume                     626.49(7)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4029
_diffrn_reflns_theta_full        72.37
_diffrn_reflns_theta_max         72.37
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    3.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0810P)^2^+0.0080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                2081
_reflns_number_total             2396
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2154.cif
_cod_data_source_block           I
_cod_database_code               2227280
_cod_database_fobs_code          2227280