Information card for entry 2240056

Structure parameters

• Chemical name: (2<i>E</i>)-<i>N</i>-Methyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide
• Formula: C12 H11 N3 O2 S
• Calculated formula: C12 H11 N3 O2 S
• SMILES: c12ccccc1c(=O)c(co2)/C=N/NC(=S)NC
• Title of publication: Crystal structure of (2<i>E</i>)-<i>N</i>-methyl-2-[(4-oxo-4<i>H</i>-chromen-3-yl)methylidene]hydrazinecarbothioamide
• Authors of publication: Vimala, G.; Govindaraj, J.; Haribabu, J.; Karvembu, C.; SubbiahPandi, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1151
• a: 6.3702 ± 0.0007 Å
• b: 20.647 ± 0.002 Å
• c: 9.2717 ± 0.001 Å
• α: 90°
• β: 98.365 ± 0.003°
• γ: 90°
• Cell volume: 1206.5 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes