Information card for entry 2006271

Structure parameters

• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O=C(O)C12CC3(O)C[C@H](C[C@@H](C1)C3)C2
• 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: 6.675 ± 0.006 Å
• b: 20.767 ± 0.019 Å
• c: 7.109 ± 0.007 Å
• α: 90°
• β: 106.08 ± 0.06°
• γ: 90°
• Cell volume: 946.9 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections: 0.1473
• Weighted residual factors for significantly intense reflections: 0.1138
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No