Crystal structure of (<i>E</i>)-3-allyl-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]thiazolidin-4-one
El Ajlaoui, Rahhal; Rakib, El Mostapha; Mojahidi, Souad; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o433–o434; doi:10.1107/S2056989015010166

data_2240793
_publ_section_title
;
 Crystal structure of
 (<i>E</i>)-3-allyl-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]thiazolidin-4-one
;
_journal_coeditor_code           IM2466
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o433
_journal_page_last               o434
_journal_paper_doi               10.1107/S2056989015010166
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H9 N O S3'
_chemical_formula_moiety         'C11 H9 N O S3'
_chemical_formula_sum            'C11 H9 N O S3'
_chemical_formula_weight         267.37
_chemical_name_systematic
(<i>E</i>)-3-Allyl-2-sulfanylidene-5-[(thiophen-2-yl)methylidene]thiazolidin-4-one
_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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.386(2)
_cell_angle_beta                 80.104(2)
_cell_angle_gamma                68.9080(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7342(2)
_cell_length_b                   7.3762(2)
_cell_length_c                   13.2917(5)
_cell_measurement_reflns_used    3514
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.997
_cell_measurement_theta_min      2.986
_cell_volume                     601.44(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX'
_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  0.0416
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25223
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         2.986
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       Block
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.3716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                2557
_reflns_number_total             3514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2466sup1.cif
_cod_data_source_block           I
_cod_database_code               2240793
_cod_database_fobs_code          2240793
_shelx_hkl_checksum              9640
_shelx_res_checksum              2606
_shelxl_version_number           .2013