Information card for entry 2240500

Structure parameters

• Chemical name: 3-Ethyl-1-[(<i>E</i>)-[1-(2-hydroxyphenyl)ethylidene]amino]thiourea monohydrate
• Formula: C11 H17 N3 O2 S
• Calculated formula: C11 H17 N3 O2 S
• SMILES: S=C(N/N=C(C)/c1c(O)cccc1)NCC.O
• Title of publication: Crystal structure of 2'-hydroxyacetophenone 4-methylthiosemicarbazide
• Authors of publication: Jamsari, Junita; Abas, Nur Fatihah; Ravoof, Thahira Begum S. A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o244 - o245
• a: 6.7947 ± 0.0005 Å
• b: 8.5169 ± 0.0008 Å
• c: 11.1199 ± 0.0009 Å
• α: 84.948 ± 0.007°
• β: 81.825 ± 0.006°
• γ: 84.084 ± 0.007°
• Cell volume: 631.81 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes