Information card for entry 2215596

Structure parameters

• Chemical name: (1<i>S</i>)-Benzyl 3-methyl-5-oxo-4-phenylhydrazono-4,5-dihydro-1H-pyrazole-1-dithiocarboxylate
• Formula: C18 H16 N4 O S2
• Calculated formula: C18 H16 N4 O S2
• SMILES: S(Cc1ccccc1)C(=S)N1N=C(C(=N/Nc2ccccc2)/C1=O)C
• Title of publication: (1<i>S</i>)-Benzyl 3-methyl-5-oxo-4-phenylhydrazono-4,5-dihydro-1<i>H</i>-pyrazole-1-dithiocarboxylate
• Authors of publication: Liu, Yong-Hong; Zhao, Yue; Liu, Xiao-Lan; Tong, Ben-Wan; Ye, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4072 - o4072
• a: 9.143 ± 0.006 Å
• b: 10.079 ± 0.006 Å
• c: 10.217 ± 0.006 Å
• α: 84.059 ± 0.01°
• β: 79.41 ± 0.011°
• γ: 77.095 ± 0.009°
• Cell volume: 900.2 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes