Information card for entry 7213214

Structure parameters

• Formula: C17 H12 F N O
• Calculated formula: C17 H12 F N O
• SMILES: c1(ccc(cc1)F)C(=O)/C=c\1ccc2ccccc2[nH]1
• 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: 5.903 ± 0.001 Å
• b: 7.652 ± 0.001 Å
• c: 28.437 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.5 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No