Information card for entry 2004354

Structure parameters

• Common name: 4-acetoxy-3(2'3'-epoxy-2'-methylbutyroyloxy)cuauhtemone
• Chemical name: Rel-1S,2R,4aS,2'S,3'S-1-acetoxy-2-(2',3'-epoxy-2'- methylbutyroyloxy)-7-isopropylidene-1,4a-dimethyl-6-decalone
• Formula: C22 H32 O6
• Calculated formula: C22 H32 O6
• SMILES: CC(=O)O[C@]1(C)[C@@H](CC[C@]2([C@H]1CC(=C(C)C)C(=O)C2)C)OC(=O)[C@@]1(C)O[C@H]1C
• Title of publication: 5-<i>O</i>-Acetylcuauhtemonyl 6-<i>O</i>-2',3'-Epoxy-2'-methylbutyrate
• Authors of publication: Ahmed, A. A.; Ali, B. A.; Krawiec, M.; Watson, W. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 235 - 237
• a: 6.5104 ± 0.0018 Å
• b: 12.812 ± 0.003 Å
• c: 13.48 ± 0.002 Å
• α: 90°
• β: 98.09 ± 0.02°
• γ: 90°
• Cell volume: 1113.2 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.0631
• Goodness-of-fit parameter for significantly intense reflections: 3.21
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No