Information card for entry 4512623

Structure parameters

• Formula: C8 H17 B10 N O
• Calculated formula: C8 H17 B10 N O
• SMILES: O[C@@H](c1ncccc1)[C]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%158[BH]8%16%13[CH]%131([BH]125[BH]%14%16%13[BH]7%10%151)[BH]4%128[BH]369%11
• Title of publication: Is Molecular Chirality Connected to Supramolecular Chirality? The Particular Case of Chiral 2-Pyridyl Alcohols
• Authors of publication: Tsang, Min Ying; Di Salvo, Florencia; Teixidor, Francesc; Viñas, Clara; Planas, José Giner; Choquesillo-Lazarte, Duane; Vanthuyne, Nicolas
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 935
• a: 21.2314 ± 0.0012 Å
• b: 6.6965 ± 0.0006 Å
• c: 10.3708 ± 0.0009 Å
• α: 90°
• β: 103.438 ± 0.004°
• γ: 90°
• Cell volume: 1434.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1965
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No