(<i>Z</i>)-3-Allyl-5-(3-methoxybenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
El Ajlaoui, Rahhal; Rakib, El Mostapha; Mojahidi, Souad; Saadi, Mohamed; El Ammari, Lahcen; IUCrData 1 (2016) x160052–; doi:10.1107/S2414314616000523

data_1542489
_publ_section_title
;
 (<i>Z</i>)-3-Allyl-5-(3-methoxybenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
;
_journal_coeditor_code           IS4001
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160052
_journal_paper_doi               10.1107/S2414314616000523
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C14 H13 N O2 S2'
_chemical_formula_moiety         'C14 H13 N O2 S2'
_chemical_formula_sum            'C14 H13 N O2 S2'
_chemical_formula_weight         291.37
_chemical_melting_point          364
_chemical_name_systematic
(<i>Z</i>)-3-Allyl-5-(3-methoxybenzylidene)-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-2014/7
_cell_angle_alpha                89.276(9)
_cell_angle_beta                 75.614(9)
_cell_angle_gamma                72.095(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9841(14)
_cell_length_b                   8.3241(18)
_cell_length_c                   13.116(3)
_cell_measurement_reflns_used    4522
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.211
_cell_measurement_theta_min      2.578
_cell_volume                     701.2(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0290
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28065
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.211
_diffrn_reflns_theta_min         2.578
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0624P)^2^+0.1273P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3618
_reflns_number_total             4522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is4001sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542489.cif.'
_cod_database_code               1542489
_cod_database_fobs_code          1542489
_shelx_hkl_checksum              81087
_shelx_res_checksum              52486