Information card for entry 2008679

Structure parameters

• Chemical name: 6-(2-Nitroprop-2-yl)quinoline-5-carbonitrile
• Formula: C13 H11 N3 O2
• Calculated formula: C13 H11 N3 O2
• SMILES: n1cccc2c(c(ccc12)C(C)(C)N(=O)=O)C#N
• Title of publication: 6-(2-Nitroprop-2-yl)quinoline-5-carbonitrile
• Authors of publication: Ján Lokaj; Viktor Kettmann; Vladimír Macháček; Aleš Halama
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1101 - 1103
• a: 6.842 ± 0.002 Å
• b: 12.156 ± 0.003 Å
• c: 14.184 ± 0.003 Å
• α: 90°
• β: 92.32 ± 0.03°
• γ: 90°
• Cell volume: 1178.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.108
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 0.908
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No