Information card for entry 2004847

Structure parameters

• Chemical name: (1RS,2SR,6SR,7SR,8SR)1-acetoxy-3-oxatricyclo[6.5.0.0^2,7^]tridecan-6,7-diol
• Formula: C14 H22 O5
• Calculated formula: C14 H22 O5
• SMILES: CC(=O)O[C@]12CCCCC[C@H]1[C@]1([C@@H]2OCC[C@@H]1O)O.CC(=O)O[C@@]12CCCCC[C@@H]1[C@@]1([C@H]2OCC[C@H]1O)O
• Title of publication: Structural Aspects of the Transposition Reaction of Oxatricyclo[6.5.0.0^2,7^]tridecane-6,7-diol Monomesylate
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mercier-Girardot, S.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1243 - 1248
• a: 7.909 ± 0.003 Å
• b: 12.608 ± 0.009 Å
• c: 15.303 ± 0.011 Å
• α: 112.13 ± 0.04°
• β: 104.58 ± 0.05°
• γ: 91.52 ± 0.04°
• Cell volume: 1355.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0714
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.098
• Weighted residual factors for significantly intense reflections: 0.0845
• Goodness-of-fit parameter for all reflections: 0.932
• Goodness-of-fit parameter for significantly intense reflections: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No