Information card for entry 2235871

Structure parameters

• Chemical name: 9-ethyl-13-hydroxy-14-methyl-2-(3,4,5-trimethoxy-6-methyltetrahydro-2<i>H</i>- pyran-2-yloxy)-3,3a,5b,6,9,10,11,12,13,14,16a,16b-dodecahydro-1<i>H</i>- <i>as</i>-indaceno[3,2-<i>d</i>][1]oxacyclododecine-7,15(2<i>H</i>,5a<i>H</i>)- dione
• Formula: C33 H50 O9
• Calculated formula: C33 H50 O9
• SMILES: O=C1O[C@H](CCC[C@H](O)[C@H](C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@H]([C@H](OC)[C@@H](OC)[C@H]5OC)C)C[C@@H]34)[C@@H]2C1)C)CC
• Title of publication: Pseudoaglycone of Spinosyn A
• Authors of publication: Chai, Hongxin; Liu, Mingxing; Zhang, Qi; Shi, Daxin; Li, Jiarong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2488
• a: 8.7776 ± 0.0015 Å
• b: 8.7959 ± 0.0015 Å
• c: 41.737 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3222.4 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.061
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes