Information card for entry 2234972

Structure parameters

• Common name: 4-phenyl-1-(4-oxopentanoic acid)thiosemicarbazone
• Chemical name: 1-(4-Carboxybutan-2-ylidene)-4-phenylthiosemicarbazide
• Formula: C12 H15 N3 O2 S
• Calculated formula: C12 H15 N3 O2 S
• SMILES: S=C(N/N=C(C)/CCC(=O)O)Nc1ccccc1
• Title of publication: 1-(4-Carboxybutan-2-ylidene)-4-phenylthiosemicarbazide
• Authors of publication: Mendoza-Meroño, Rafael; Menéndez-Taboada, Laura; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1945 - o1946
• a: 11.2812 ± 0.0004 Å
• b: 9.345 ± 0.0004 Å
• c: 13.412 ± 0.0005 Å
• α: 90°
• β: 104.176 ± 0.003°
• γ: 90°
• Cell volume: 1370.87 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes