5-Methyl-1-(4-methylphenyl)-N′-[1-(thiophen-2-yl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x181379–; doi:10.1107/S2414314618013792

data_1550028
_publ_section_title
;
 5-Methyl-1-(4-methylphenyl)-N&#x2032;-[1-(thiophen-2-yl)ethylidene]-1H-1,2,3-triazole-4-carbohydrazide
;
_journal_coeditor_code           SJ4191
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x181379
_journal_paper_doi               10.1107/S2414314618013792
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H17 N5 O S'
_chemical_formula_moiety         'C17 H17 N5 O S'
_chemical_formula_sum            'C17 H17 N5 O S'
_chemical_formula_weight         339.41
_chemical_name_systematic
5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(thiophen-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
_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-2018/1
_cell_angle_alpha                111.021(9)
_cell_angle_beta                 105.103(8)
_cell_angle_gamma                96.945(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0292(7)
_cell_length_b                   9.8640(10)
_cell_length_c                   10.8754(9)
_cell_measurement_reflns_used    1876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.2660
_cell_measurement_theta_min      4.1480
_cell_volume                     847.86(15)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows and WinGX (Farrugia, 2012), and Mercury (Macrae
<i>et al.</i>, 2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge
Soft, 2001)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7552
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.640
_diffrn_reflns_theta_min         3.287
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0711P)^2^+0.2305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                2493
_reflns_number_total             3957
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4191sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        847.86(14)
_cod_database_code               1550028
_cod_database_fobs_code          1550028
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              8392
_shelx_res_checksum              69914