Information card for entry 2240442

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-Ethyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide hemihydrate
• Formula: C13 H14 N3 O2.5 S
• Calculated formula: C13 H14 N3 O2.5 S
• SMILES: c12ccccc1c(=O)c(co2)/C=N/NC(=S)NCC.O
• Title of publication: Crystal structures of two hydrazinecarbothioamide derivatives: (<i>E</i>)-<i>N</i>-ethyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide hemihydrate and (<i>E</i>)-2-[(4-chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-phenylhydrazinecarbothioamide
• Authors of publication: Gangadharan, Rajeswari; Haribabu, Jebiti; Karvembu, Ramasamy; Sethusankar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: 305 - 308
• a: 8.2858 ± 0.0002 Å
• b: 12.5422 ± 0.0004 Å
• c: 14.352 ± 0.0005 Å
• α: 114.379 ± 0.002°
• β: 95.751 ± 0.003°
• γ: 94.2 ± 0.002°
• Cell volume: 1340.81 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1185
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes