5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4-triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one
Guo, Lu; Lin, Gao-Tong; Wang, Jia; Ni, Li; Ge, Ren-Shan; Acta Crystallographica Section E 68 (2012) o3139–; doi:10.1107/S1600536812042559

data_2236207
_publ_section_title
;
 5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4-triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one
;
_journal_coeditor_code           FY2070
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3139
_journal_paper_doi               10.1107/S1600536812042559
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C13 H11 N3 O3 S'
_chemical_formula_moiety         'C13 H11 N3 O3 S'
_chemical_formula_sum            'C13 H11 N3 O3 S'
_chemical_formula_weight         289.31
_chemical_name_systematic
;
5-[(<i>Z</i>)-2,3-Dimethoxybenzylidene]-1,2,4-
triazolo[3,2-<i>b</i>][1,3]thiazol-6(5<i>H</i>)-one
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.445(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5904(13)
_cell_length_b                   7.0570(8)
_cell_length_c                   16.4519(18)
_cell_measurement_reflns_used    2670
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.048
_cell_measurement_theta_min      5.191
_cell_volume                     1283.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3567
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.197
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.400
_refine_ls_abs_structure_details 'Flack (1983), 724 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(10)
_refine_ls_extinction_coef       0.004
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                2022
_reflns_number_total             2096
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fy2070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2236207
_cod_database_fobs_code          2236207