Information card for entry 2225882

Structure parameters

• Chemical name: (-)-(1<i>S</i>,5<i>R</i>)-2-Oxabicyclo[3.3.1]nonan-3-one
• Formula: C8 H12 O2
• Calculated formula: C8 H12 O2
• SMILES: [C@H]12OC(=O)C[C@H](CCC1)C2
• Title of publication: ({-})-(1<i>S</i>,5<i>R</i>)-2-Oxabicyclo[3.3.1]nonan-3-one
• Authors of publication: Olejniczak, Teresa; Białońska, Agata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1163
• a: 6.793 ± 0.002 Å
• b: 7.467 ± 0.002 Å
• c: 14.17 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 718.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes