Information card for entry 2228131

Structure parameters

• Chemical name: methyl <i>rel</i>-(3<i>R</i>,6<i>R</i>,10a<i>S</i>,11<i>S</i>,12a<i>S</i>)- 5-acetoxy-5a-acetoxymethyl-12b-hydroxy-3-methyl- 2,3,3a,5,5a,6,7,8,9,10,10a,11,12,12b-tetradecahydro-4<i>H</i>-1,6- methanocyclopenta[1,8]azuleno[4,3-<i>a-g</i>]indole-11-carboxylate
• Formula: C27 H37 N O7
• Calculated formula: C27 H37 N O7
• SMILES: O[C@]12N3C[C@H]([C@H]1C[C@@H](OC(=O)C)[C@]1([C@H](CCC4=C5[C@H](CC4)[C@@H](C[C@]215)C(=O)OC)C3)COC(=O)C)C
• Title of publication: Yuzurimine from of <i>Daphniphyllum macropodum</i> Miq.
• Authors of publication: Cheng, Ying; He, Xing-Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o3013
• a: 9.598 ± 0.0003 Å
• b: 9.7437 ± 0.0002 Å
• c: 26.0986 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2440.74 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes