Information card for entry 2004848

Structure parameters

• Chemical name: (1SR,2SR,6RS,7RS) 2-acetoxy-10-oxatricyclo[5.3.1.0^2,6^]undecan-11-one
• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: O1[C@@H]2C(=O)[C@H](CC1)[C@@H]1[C@@]2(OC(=O)C)CCC1.O1[C@H]2C(=O)[C@@H](CC1)[C@H]1[C@]2(OC(=O)C)CCC1
• 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: 14.815 ± 0.002 Å
• b: 14.264 ± 0.002 Å
• c: 10.55 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2229.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections: 0.1309
• Weighted residual factors for significantly intense reflections: 0.1076
• Goodness-of-fit parameter for all reflections: 1.123
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No