Information card for entry 2003927

Structure parameters

• Chemical name: (1SR,2RS,9RS,10RS,14SR)-9-acetoxy-11-oxatricyclo[8.4.0.0^2,9^]tetradec-6,7-diol monohydrate
• Formula: C15 H26 O6
• Calculated formula: C15 H26 O6
• SMILES: CC(=O)O[C@]12CCCCCC[C@H]1[C@]1([C@@H]2OCC[C@@H]1O)O.O.CC(=O)O[C@@]12CCCCCC[C@@H]1[C@@]1([C@H]2OCC[C@H]1O)O.O
• Title of publication: Stereochemistry of Hydroxylation Reactions on Polycyclic Pyrans
• 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: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1885 - 1889
• a: 20.355 ± 0.007 Å
• b: 16.648 ± 0.005 Å
• c: 9.181 ± 0.002 Å
• α: 90°
• β: 97.14 ± 0.04°
• γ: 90°
• Cell volume: 3087 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.1024
• Goodness-of-fit parameter for all reflections: 1.014
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No