Information card for entry 2217065

Structure parameters

• Chemical name: Sodium (1R,2S,5S)-2-hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylate pentahydrate
• Formula: C10 H25 Na O8
• Calculated formula: C10 H25 Na O8
• SMILES: [Na+].O=C([O-])[C@@]1(O)[C@@H]2C[C@H](CC1)C2(C)C.O.O.O.O.O
• Title of publication: Sodium (1<i>R</i>,2<i>S</i>,5<i>S</i>)-2-hydroxy-6,6-dimethylbicyclo[3.1.1]heptane-2-carboxylate pentahydrate
• Authors of publication: Shi-ying Ma; Ze-Bao Zheng; Ji-Kun Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m92 - m92
• a: 6.647 ± 0.003 Å
• b: 6.976 ± 0.003 Å
• c: 16.608 ± 0.007 Å
• α: 90°
• β: 93.037 ± 0.007°
• γ: 90°
• Cell volume: 769 ± 0.6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes