Information card for entry 2238586

Structure parameters

• Common name: Epibisdehydroneotuberostemonine J
• Chemical name: (9<i>R</i>,10<i>R</i>,11<i>S</i>,14<i>S</i>,15<i>R</i>)-3-[(2<i>S</i>,5<i>S</i>)-4,5-dimethyloxolan-2-yl]-10-ethyl-14-methyl-12-oxa-4-azatetracyclo[7.6.1.0^4,16^.0^11,15^]hexadeca-1(16),2-dien-13-one
• Formula: C22 H29 N O4
• Calculated formula: C22 H29 N O4
• SMILES: CC[C@H]1[C@H]2OC(=O)[C@H]([C@H]2c2c3[C@H]1CCCCn3c(c2)[C@H]1C[C@@H](C(=O)O1)C)C
• Title of publication: Epibisdehydroneotuberostemonine J
• Authors of publication: Jin, Lu; Zhang, Rong-Rong; Tian, Hai-Yan; But, Paul Pui-Hay; Jiang, Ren-Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1369 - o1370
• a: 6.3596 ± 0.0019 Å
• b: 18.495 ± 0.003 Å
• c: 8.3875 ± 0.0015 Å
• α: 90°
• β: 92.521 ± 0.018°
• γ: 90°
• Cell volume: 985.6 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes