Information card for entry 2204900

Structure parameters

• Chemical name: (1S,2S)-1-{2-[(4-methoxybenzyl)oxy]ethyl}-2-methyl-3-butenyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• Formula: C25 H34 O6
• Calculated formula: C25 H34 O6
• SMILES: O=C1O[C@]2(CC[C@@]1(C2(C)C)C)C(=O)O[C@H]([C@H](C=C)C)CCOCc1ccc(OC)cc1
• Title of publication: (1<i>S</i>,2<i>S</i>)-1-{2-[(4-Methoxybenzyl)oxy]ethyl}-2-methyl-3-butenyl (1<i>S</i>,4<i>R</i>)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
• Authors of publication: Kai T. Meilert; George R. Clark; Tania Groutso; Margaret A. Brimble
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o6 - o7
• a: 6.8297 ± 0.0001 Å
• b: 12.097 ± 0.0002 Å
• c: 27.8762 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2303.1 ± 0.06 ų
• Cell temperature: 83 ± 2 K
• Ambient diffraction temperature: 83 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes