Information card for entry 2223684

Structure parameters

• Chemical name: 2-Hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
• Formula: C10 H16 O3
• Calculated formula: C10 H16 O3
• SMILES: OC(=O)[C@@]1(O)CC[C@@H]2C[C@H]1C2(C)C
• Title of publication: 2-Hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylic acid
• Authors of publication: Gao, Yan-Qing; Shang, Shi-Bin; Xu, Xu; Rao, Xiao-Ping; Wang, Hong-Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2748
• a: 26.796 ± 0.005 Å
• b: 6.656 ± 0.0013 Å
• c: 12.25 ± 0.003 Å
• α: 90°
• β: 112.23 ± 0.03°
• γ: 90°
• Cell volume: 2022.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes