Information card for entry 2222881

Structure parameters

• Common name: Stemofoline ethyl acetate solvate
• Chemical name: (2<i>R</i>,3<i>R</i>,5<i>R</i>,5a<i>S</i>, 6<i>R</i>,8a<i>R</i>,9<i>S</i>)-(5<i>Z</i>)-5-[3-butyltetrahydro-6-methyl- 2,5-methano-4,3,8a-[1]propanyl[3]ylidenefuro[3,2-f][1,4]oxazepin-7(5<i>H</i>)- ylidene]-4-methoxy-3-methylfuran-2(5<i>H</i>)-one ethyl acetate solvate
• Formula: C26 H37 N O7
• Calculated formula: C26 H37 N O7
• SMILES: O1[C@H]2C[C@@H]3N4[C@]2([C@@H](CC4)[C@@]21O/C(=C1\OC(=O)C(=C1OC)C)[C@H]([C@H]32)C)CCCC.O=C(OCC)C
• Title of publication: Stemofoline ethyl acetate solvate
• Authors of publication: Mungkornasawakul, Pitchaya; Pyne, Stephen G.; Ung, Alison T.; Jatisatienr, Araya; Willis, Anthony C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1878 - o1879
• a: 10.3908 ± 0.0001 Å
• b: 10.6549 ± 0.0002 Å
• c: 22.4143 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2481.55 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0512
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes