Information card for entry 4025080

Structure parameters

• Formula: C25 H28 O4
• Calculated formula: C25 H28 O4
• SMILES: O1C(=O)C2=C3OC/C(=C\CC/C=C/C(=C/[C@]4(C=C([C@H](C[C@]14C2=O)C)C)C)C)C=C3
• Title of publication: Isolation, Structure Elucidation, and Antitumor Activity of Spirohexenolides A and B
• Authors of publication: MinJin Kang; Brian D. Jones; Alexander L. Mandel; Justin C. Hammons; Antonio G. DiPasquale; Arnold L. Rheingold; James J. La Clair; Michael D. Burkart
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 9054 - 9061
• a: 6.9077 ± 0.0003 Å
• b: 13.0543 ± 0.0006 Å
• c: 23.0708 ± 0.001 Å
• α: 90°
• β: 93.289 ± 0.003°
• γ: 90°
• Cell volume: 2076.99 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No