Information card for entry 2240443

Structure parameters

• Chemical name: (<i>E</i>)-2-[(4-Chloro-2<i>H</i>-chromen-3-yl)methylidene]-<i>N</i>-phenylhydrazinecarbothioamide
• Formula: C17 H14 Cl N3 O S
• Calculated formula: C17 H14 Cl N3 O S
• SMILES: c1cccc2c1OCC(=C2Cl)/C=N/NC(=S)Nc1ccccc1
• 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: 10.3176 ± 0.0003 Å
• b: 5.7589 ± 0.0002 Å
• c: 27.0364 ± 0.0007 Å
• α: 90°
• β: 96.564 ± 0.002°
• γ: 90°
• Cell volume: 1595.92 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.1099
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes