Crystal structure of (<i>Z</i>)-3-allyl-5-(4-chlorobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
El Ajlaoui, Rahhal; Rakib, El Mostapha; Mojahidi, Souad; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o1012–; doi:10.1107/S2056989015022689

data_2241384
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-3-allyl-5-(4-chlorobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
;
_journal_coeditor_code           HB7551
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1012
_journal_paper_doi               10.1107/S2056989015022689
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H10 Cl N O S2'
_chemical_formula_moiety         'C13 H10 Cl N O S2'
_chemical_formula_sum            'C13 H10 Cl N O S2'
_chemical_formula_weight         295.79
_chemical_melting_point          371
_chemical_name_systematic
(<i>Z</i>)-3-Allyl-5-(4-chlorobenzylidene)-2-sulfanylidene-1,3-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                77.600(5)
_cell_angle_beta                 77.996(5)
_cell_angle_gamma                61.954(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6197(8)
_cell_length_b                   7.9849(7)
_cell_length_c                   13.0624(14)
_cell_measurement_reflns_used    3249
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.876
_cell_measurement_theta_min      2.917
_cell_volume                     679.76(12)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEX 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  0.0383
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24189
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.917
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3249
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0576P)^2^+0.2968P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                2199
_reflns_number_total             3249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7551sup1.cif
_cod_data_source_block           I
_cod_database_code               2241384
_cod_database_fobs_code          2241384
_shelx_hkl_checksum              65019
_shelx_res_checksum              48223
_shelxl_version_number           .2013