Crystal structure of (<i>Z</i>)-3-allyl-5-(3-bromobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
El Ajlaoui, Rahhal; Rakib, El Mostapha; Forsal, Issam; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 71 (2015) o1010–o1011; doi:10.1107/S2056989015022884

data_2241399
_publ_section_title
;
 Crystal structure of
 (<i>Z</i>)-3-allyl-5-(3-bromobenzylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
;
_journal_coeditor_code           SU5249
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1010
_journal_page_last               o1011
_journal_paper_doi               10.1107/S2056989015022884
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H10 Br N O S2'
_chemical_formula_moiety         'C13 H10 Br N O S2'
_chemical_formula_sum            'C13 H10 Br N O S2'
_chemical_formula_weight         340.25
_chemical_melting_point          390
_chemical_name_systematic
;
(<i>Z</i>)-3-Allyl-5-(3-bromobenzylidene)-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                80.100(5)
_cell_angle_beta                 84.912(6)
_cell_angle_gamma                76.732(6)
_cell_formula_units_Z            2
_cell_length_a                   5.4044(6)
_cell_length_b                   11.2306(13)
_cell_length_c                   11.7966(13)
_cell_measurement_reflns_used    4181
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.770
_cell_volume                     685.60(13)
_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),
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_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 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  0.0442
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25482
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.770
_exptl_absorpt_coefficient_mu    3.288
_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    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.712
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0356P)^2^+0.4920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                2895
_reflns_number_total             4181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5249sup1.cif
_cod_data_source_block           I
_cod_database_code               2241399
_cod_database_fobs_code          2241399
_shelx_hkl_checksum              57875
_shelx_res_checksum              23302