Information card for entry 2000862

Structure parameters

• Chemical name: 9,10-Epoxy-3-hydroxy-1-oxatricyclo[4.4.0^2,9^.0^3,8^]dodecane compound (4)
• Formula: C11 H16 O3
• Calculated formula: C11 H16 O3
• SMILES: O1CC[C@H]2O[C@@]32[C@@H]2CCCC[C@]2(O)[C@H]13.O1CC[C@@H]2O[C@]32[C@H]2CCCC[C@@]2(O)[C@@H]13
• Title of publication: Structural aspects of reactions based on `aggregative activation': structures of 3-oxatricyclo[6.3.0.0^2,7^]undec-6-en-1-ol and 6,7-epoxy-3-oxatricyclo[6.4.0.0^2,7^]dodecan-1-ol
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Girardot, S.; Caubère, P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 6
• Pages of publication: 1155 - 1160
• a: 7.741 ± 0.001 Å
• b: 21.032 ± 0.011 Å
• c: 6.05 ± 0.001 Å
• α: 90°
• β: 99.43 ± 0.01°
• γ: 90°
• Cell volume: 971.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0787
• Goodness-of-fit parameter for significantly intense reflections: 1.0944
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No