Information card for entry 2219209

Structure parameters

• Chemical name: 3-Hydroxyadamantane-1-acetic acid
• Formula: C12 H18 O3
• Calculated formula: C12 H18 O3
• SMILES: OC12C[C@H]3C[C@@H](C1)CC(C2)(C3)CC(=O)O
• Title of publication: 3-Hydroxyadamantane-1-acetic acid
• Authors of publication: Geng, Xiao-Hong; Kong, Li-Chun; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1716
• a: 6.512 ± 0.0009 Å
• b: 7.9485 ± 0.0011 Å
• c: 11.5469 ± 0.0015 Å
• α: 106.919 ± 0.01°
• β: 94.838 ± 0.01°
• γ: 104.443 ± 0.007°
• Cell volume: 545.73 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes