Information card for entry 7213213

Structure parameters

• Formula: C18 H15 N O
• Calculated formula: C18 H15 N O
• SMILES: c1(/ccc2ccccc2[nH]1)=C\C(=O)c1cc(ccc1)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: 7.3719 ± 0.0002 Å
• b: 14.455 ± 0.0004 Å
• c: 12.5837 ± 0.0003 Å
• α: 90°
• β: 90.736 ± 0.002°
• γ: 90°
• Cell volume: 1340.82 ± 0.06 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: 0.0719
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No