Information card for entry 2201984

Structure parameters

• Common name: diacetylated acrenol
• Chemical name: 3S,5R,6S,9S,10S,13R,15R,19R-3β,20-epoxy-3α-hydoroxy-15,16-diacetyl-7- pimaren-19,6β-olide 1-(1-hydroxy-2,9-dimethyl-3-oxo-4,15- dioxapentacyclo[11.2.2^15,13^.0^2,18^.0^7,12^]octadec-6-en-9-yl)- 2-methylcarbonyloxyethyl acetate
• Formula: C25 H33 Cl3 O8
• Calculated formula: C25 H33 Cl3 O8
• SMILES: C1C[C@]2([C@]3([C@@H]4[C@@H](C=C5[C@H]([C@@]14CO2)CC[C@](C5)([C@H](COC(=O)C)OC(=O)C)C)OC3=O)C)O.C(Cl)(Cl)Cl
• Title of publication: Absolute configuration of diacetylated acrenol as its chloroform solvate
• Authors of publication: Robert A. Burrow; Ademir F. Morel; Ilmar B. Graebner; Alan J. Lough; David H. Farrar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o350 - o352
• a: 8.0961 ± 0.0008 Å
• b: 11.2954 ± 0.0018 Å
• c: 28.684 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2623.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes