Information card for entry 2231660

Structure parameters

• Chemical name: 2-(1-Adamantyl)-1-(3-aminophenyl)ethanol
• Formula: C18 H25 N O
• Calculated formula: C18 H25 N O
• SMILES: OC(CC12CC3CC(CC(C1)C3)C2)c1cc(N)ccc1
• Title of publication: 2-(1-Adamantyl)-1-(3-aminophenyl)ethanol
• Authors of publication: Rouchal, Michal; Kozubková, Zuzana; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2515
• a: 16.4467 ± 0.0007 Å
• b: 22.1873 ± 0.0009 Å
• c: 8.1033 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2957 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes