Information card for entry 2006270

Structure parameters

• Formula: C12 H18 O2
• Calculated formula: C12 H18 O2
• SMILES: CC(=O)C12C[C@@H]3C[C@H](C1)CC(C2)(C3)O
• Title of publication: 1-Acetyl-3-hydroxyadamantane and 1-Carboxy-3-hydroxyadamantane
• Authors of publication: Rath, Nigam P.; Gu, Hong; Murray, Robert W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 944 - 946
• a: 17.762 ± 0.002 Å
• b: 6.7914 ± 0.0008 Å
• c: 8.5267 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1028.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections: 0.1581
• Weighted residual factors for significantly intense reflections: 0.1395
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No