Information card for entry 2221048

Structure parameters

• Chemical name: 1-[2-(4-Isobutylphenyl)propanoyl]thiosemicarbazide
• Formula: C14 H21 N3 O S
• Calculated formula: C14 H21 N3 O S
• SMILES: S=C(NNC(=O)C(c1ccc(cc1)CC(C)C)C)N
• Title of publication: 1-[2-(4-Isobutylphenyl)propanoyl]thiosemicarbazide
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Jebas, Samuel Robinson; Sujith, K. V.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o621
• a: 5.5347 ± 0.0001 Å
• b: 10.6209 ± 0.0003 Å
• c: 13.1435 ± 0.0003 Å
• α: 97.935 ± 0.001°
• β: 98.418 ± 0.001°
• γ: 96.293 ± 0.001°
• Cell volume: 750.3 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0379
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes