3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one
Xu, Jianchao; Wang, Hewen; IUCrData 2 (2017) x162001–; doi:10.1107/S2414314616020010

data_1545014
_publ_section_title
;
 3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one
;
_journal_coeditor_code           SU4113
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x162001
_journal_paper_doi               10.1107/S2414314616020010
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C19 H20 N4 O S'
_chemical_formula_moiety         'C19 H20 N4 O S'
_chemical_formula_sum            'C19 H20 N4 O S'
_chemical_formula_weight         352.45
_chemical_name_systematic
3-(4-Amino-3-ethyl-5-sulfanylidene-4,5-dihydro-1<i>H</i>-1,2,4-triazol-1-yl)-1,3-diphenylpropan-1-one
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 112.908(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4024(15)
_cell_length_b                   17.797(2)
_cell_length_c                   10.2829(14)
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.1
_cell_volume                     1753.5(4)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku/MSC, 2005)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.22
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18273
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0439P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                2965
_reflns_number_total             4199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su4113sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1545014
_cod_database_fobs_code          1545014