Information card for entry 1550843

Structure parameters

• Chemical name: 4-Methyl-2-phenylpent-2-enal thiosemicarbazone
• Formula: C13 H17 N3 S
• Calculated formula: C13 H17 N3 S
• SMILES: C(=S)(N)N/N=C/C(=C/C(C)C)c1ccccc1
• Title of publication: 4-Methyl-2-phenylpent-2-enal thiosemicarbazone
• Authors of publication: Anitha, L.; Saritha, S. R.; Layana, S. R.; Sithambaresan, M.; Sudarsanakumar, M. R.
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 4
• Pages of publication: x190436
• a: 30.3184 ± 0.0013 Å
• b: 11.0972 ± 0.0005 Å
• c: 8.0354 ± 0.0003 Å
• α: 90°
• β: 93.127 ± 0.005°
• γ: 90°
• Cell volume: 2699.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes