Information card for entry 4025079

Structure parameters

• Common name: ESMedin_cmpd1
• Formula: C25 H28 O5
• Calculated formula: C25 H28 O5
• SMILES: [C@@]12(C=C([C@H](C[C@]31C(=O)C(=C1C=CC(=C[C@@H](CC=CC(=C2)C)O)CO1)C(=O)O3)C)C)C
• 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: 7.0073 ± 0.0004 Å
• b: 13.0187 ± 0.0009 Å
• c: 12.0229 ± 0.0007 Å
• α: 90°
• β: 105.946 ± 0.004°
• γ: 90°
• Cell volume: 1054.6 ± 0.11 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: 0.057
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No