Information card for entry 2242701

Structure parameters

• Chemical name: (<i>E</i>)-1-[(4,7-Dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate
• Formula: C13 H18 N4 O3
• Calculated formula: C13 H18 N4 O3
• SMILES: O=C(N/N=C/c1nc2c(c(c1)C)ccc(c2)C)N.O.O
• Title of publication: Crystal structure and Hirshfeld surface analysis of (<i>E</i>)-1-[(4,7-dimethylquinolin-2-yl)methylidene]semicarbazide dihydrate
• Authors of publication: Aydemir, Ercan; Kansiz, Sevgi; Dege, Necmi; Genc, Hasan; Gaidai, Snizhana V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1674 - 1677
• a: 10.4731 ± 0.0007 Å
• b: 7.4612 ± 0.0005 Å
• c: 18.4906 ± 0.0014 Å
• α: 90°
• β: 94.201 ± 0.006°
• γ: 90°
• Cell volume: 1441.01 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0961
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes