Information card for entry 2211591

Structure parameters

• Chemical name: (1S*,2S*,5S*,9S*,10S*,11R*,18R*)-9,10,18-trihydroxy-12,12-dimethyl-6-methylene- 17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecane-7,15-dione
• Formula: C20 H26 O6
• Calculated formula: C20 H26 O6
• SMILES: O=C1[C@@]23[C@@H]4CC[C@H]5C(=C)C(=O)[C@]4([C@](O)(OC3)[C@@H](O)[C@@H]2C(CC1)(C)C)[C@@H]5O
• Title of publication: (1<i>S</i>*,2<i>S</i>*,5<i>S</i>*,9<i>S</i>*,10<i>S</i>*,11<i>R</i>*,18<i>R</i>*)-9,10,18-Trihydroxy-12,12-dimethyl-6-methylene-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadecane-7,15-dione
• Authors of publication: Shi, Hao; Huang, Ming-Liang; Lü, Ya-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5472 - o5474
• a: 10.826 ± 0.0011 Å
• b: 6.5434 ± 0.0007 Å
• c: 13.004 ± 0.0013 Å
• α: 90°
• β: 111.774 ± 0.002°
• γ: 90°
• Cell volume: 855.47 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes