Information card for entry 2004950

Structure parameters

• Chemical name: (4aRS,4bSR,6RS,8aRS,8bSR) 6-methyl-3,4,4a,4b,5,6,7,8,8a,8b-decahydro- 2H-benzofuro[2,3,b]pyran
• Formula: C12 H20 O2
• Calculated formula: C12 H20 O2
• SMILES: O1[C@@H]2OCCC[C@@H]2[C@H]2[C@H]1CC[C@H](C2)C.O1[C@H]2OCCC[C@H]2[C@@H]2[C@@H]1CC[C@@H](C2)C
• Title of publication: New Routes to Pyranotetrahydrofuran Derivatives
• 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: 6
• Pages of publication: 1530 - 1532
• a: 14.963 ± 0.006 Å
• b: 6.093 ± 0.003 Å
• c: 12.228 ± 0.005 Å
• α: 90°
• β: 100.14 ± 0.02°
• γ: 90°
• Cell volume: 1097.4 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1109
• Weighted residual factors for significantly intense reflections: 0.1064
• Goodness-of-fit parameter for all reflections: 1.222
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No