Crystal structure of <i>N</i>-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(thiophen-3-yl)acetamide
Vu Quoc, Trung; Nguyen Ngoc, Linh; Nguyen Tien, Cong; Thang Pham, Chien; Van Meervelt, Luc; Acta Crystallographica Section E 73 (2017) 901–904; doi:10.1107/S2056989017007629

data_2242187
_publ_section_title
;
 Crystal structure of
 <i>N</i>-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(thiophen-3-yl)acetamide
;
_journal_coeditor_code           HB7673
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              901
_journal_page_last               904
_journal_paper_doi               10.1107/S2056989017007629
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C9 H8 N2 O2 S3'
_chemical_formula_moiety         'C9 H8 N2 O2 S3'
_chemical_formula_sum            'C9 H8 N2 O2 S3'
_chemical_formula_weight         272.35
_chemical_name_systematic
<i>N</i>-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-2-(thiophen-3-yl)acetamide
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                97.836(2)
_cell_angle_beta                 102.720(2)
_cell_angle_gamma                95.047(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6205(3)
_cell_length_b                   10.8252(3)
_cell_length_c                   11.5073(3)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.08
_cell_volume                     1149.42(6)
_computing_cell_refinement
;
SAINT v8.34A (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT v8.34A (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS-1997 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37647
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.997
_diffrn_reflns_theta_min         2.858
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6098
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+0.3868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4985
_reflns_number_total             6098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7673sup1.cif
_cod_data_source_block           I
_cod_database_code               2242187
_cod_database_fobs_code          2242187