Information card for entry 7213211

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: C1(\C=Cc2ccccc2N1)=C/C(=O)c1ccc(cc1)C
• Title of publication: Substituent and temperature controlled tautomerism: multinuclear magnetic resonance, X-ray, and theoretical studies on 2-phenacylquinolines
• Authors of publication: Kolehmainen, Erkki; Ośmiałowski, Borys; Krygowski, Tadeusz M.; Kauppinen, Reijo; Nissinen, Maija; Gawinecki, Ryszard
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 6
• Pages of publication: 1259
• a: 7.354 ± 0.001 Å
• b: 12.314 ± 0.001 Å
• c: 29.346 ± 0.001 Å
• α: 90°
• β: 90.488 ± 0.001°
• γ: 90°
• Cell volume: 2657.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.1093
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No