4-Amino-5-methyl-1,2,4-triazole-3-thione derivative of 4-[2-(2-hydroxyethyl)methylamino]benzaldehyde
Ji Wu; Yu-Peng Tian; Fu-Xin Xie; Suchada Chantrapromma; Hoong-Kun Fun; Ibrahim Abdul Razak; Acta Crystallographica Section E 57 (2001) o547–o549; doi:10.1107/S1600536801007851

data_2200326
_publ_section_title
;
 4-Amino-5-methyl-1,2,4-triazole-3-thione derivative of
 4-[2-(2-hydroxyethyl)methylamino]benzaldehyde
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o547
_journal_page_last               o549
_journal_paper_doi               10.1107/S1600536801007851
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C13 H17 N5 O S'
_chemical_formula_moiety         'C13 H17 N5 O S'
_chemical_formula_sum            'C13 H17 N5 O S'
_chemical_formula_weight         291.38
_chemical_melting_point          448.6
_chemical_name_systematic
;
4-{4-[2-(2-hydroxyethyl)methylamino]benzylideneamino}-5-methyl-
1,2,4-triazole-3-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.3520(10)
_cell_angle_beta                 111.8350(10)
_cell_angle_gamma                92.5190(10)
_cell_formula_units_Z            4
_cell_length_a                   10.7043(2)
_cell_length_b                   10.7230(2)
_cell_length_c                   13.9487(3)
_cell_measurement_reflns_used    4869
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      1.63
_cell_volume                     1431.01(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .965
_diffrn_measured_fraction_theta_max .965
_diffrn_measurement_device_type  'Siemens SMART CCD area-aetector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0428
_diffrn_reflns_av_sigmaI/netI    .0759
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7981
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .230
_exptl_absorpt_correction_T_max  .9863
_exptl_absorpt_correction_T_min  .9136
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .06
_refine_diff_density_max         .302
_refine_diff_density_min         -.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .0815
_refine_ls_R_factor_gt           .0536
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0734P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1456
_reflns_number_gt                3249
_reflns_number_total             4863
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6040.cif
_cod_data_source_block           tian1m
_cod_database_code               2200326