Information card for entry 2242094

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-Methyl-2-[1-(2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]hydrazinecarbothioamide
• Formula: C13 H13 N3 O2 S
• Calculated formula: C13 H13 N3 O2 S
• SMILES: S=C(N/N=C(c1c(=O)oc2c(c1)cccc2)\C)NC
• Title of publication: Crystal structures of the Schiff base derivatives (<i>E</i>)-<i>N</i>'-[(1<i>H</i>-indol-3-yl)methylidene]isonicotinohydrazide ethanol monosolvate and (<i>E</i>)-<i>N</i>-methyl-2-[1-(2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]hydrazinecarbothioamide
• Authors of publication: Saranya, Sivaraj; Haribabu, Jebiti; Bhuvanesh, Nattamai S. P.; Karvembu, Ramasamy; Gayathri, Dasararaju
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 594 - 597
• a: 9.289 ± 0.004 Å
• b: 9.616 ± 0.004 Å
• c: 14.474 ± 0.006 Å
• α: 90°
• β: 90.825 ± 0.004°
• γ: 90°
• Cell volume: 1292.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes