Information card for entry 1519999

Structure parameters

• Formula: C20 H28 O5
• Calculated formula: C20 H28 O5
• SMILES: O=C1O[C@@H]2[C@H]([C@@]3(C)[C@@H]4[C@](O[C@](C=C)(C)C[C@@H]4OC(=O)C3)(C2)C)C1(C)C
• Title of publication: Epimeric Excolides from the Stems of Excoecaria agallocha and Structural Revision of Rhizophorin A.
• Authors of publication: Annam, S Ch V Appa Rao; Ankireddy, Madhu; Sura, Madhu Babu; Ponnapalli, Mangala Gowri; Sarma, Akella V. S.; S, Jeelani Basha
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2840 - 2843
• a: 9.4777 ± 0.0006 Å
• b: 7.3392 ± 0.0003 Å
• c: 13.4089 ± 0.0006 Å
• α: 90°
• β: 91.432 ± 0.005°
• γ: 90°
• Cell volume: 932.41 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0595
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No