Ethyl 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate
Karczmarzyk, Zbigniew; Pitucha, Monika; Wysocki, Waldemar; Fruziński, Andrzej; Olender, Ewa; Acta Crystallographica Section E 68 (2012) o3264–o3265; doi:10.1107/S1600536812044716

data_2236861
_publ_section_title
;
 Ethyl
 2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate
;
_journal_coeditor_code           FJ2601
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3264
_journal_page_last               o3265
_journal_paper_doi               10.1107/S1600536812044716
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C7 H11 N3 O2 S'
_chemical_formula_moiety         'C7 H11 N3 O2 S'
_chemical_formula_sum            'C7 H11 N3 O2 S'
_chemical_formula_weight         201.25
_chemical_melting_point_gt       446
_chemical_melting_point_lt       447
_chemical_name_systematic
;
Ethyl
2-(3-methyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.416(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4438(19)
_cell_length_b                   15.2328(15)
_cell_length_c                   9.9672(8)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.92
_cell_measurement_theta_min      2.66
_cell_volume                     967.8(3)
_computing_cell_refinement       '<i>KM4B8</i> (Ga\/ldecki <i>et al.</i>, 1996)'
_computing_data_collection       '<i>KM4B8</i> (Ga\/ldecki <i>et al.</i>, 1996)'
_computing_data_reduction        'DATAPROC (Ga\/ldecki <i>et al.</i>, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and WinGX (Farrugia, 2012)'
_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  'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w-2\q
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2979
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        8.9
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.482
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0620
_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^)+(0.1344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1975
_reflns_number_gt                1571
_reflns_number_total             2837
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2601.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2236861
_cod_database_fobs_code          2236861