Information card for entry 7213215

Structure parameters

• Formula: C17 H12 Br N O
• Calculated formula: C17 H12 Br N O
• SMILES: c1(cc(ccc1)Br)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: 4.47 ± 0.001 Å
• b: 12.388 ± 0.001 Å
• c: 24.375 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1349.8 ± 0.3 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No