Information card for entry 1503341

Structure parameters

• Common name: Psidial A
• Chemical name: 7,9-dihydroxy-2,2,4a- trimethyl-13-methylene-10-phenyl-1,2,2a,3,4,4a,10, 10a,11,12,13,13a-dodecahydrocyclobuta[6,7] cyclonona[b]chromene-6,8-dicarbaldehyde
• Formula: C30 H34 O5
• Calculated formula: C30 H34 O5
• SMILES: O1c2c(c(O)c(c(O)c2[C@H]([C@@H]2[C@@]1(CC[C@H]1[C@H](C(=C)CC2)CC1(C)C)C)c1ccccc1)C=O)C=O
• Title of publication: Psidials A-C, three unusual meroterpenoids from the leaves of Psidium guajava L.
• Authors of publication: Fu, Hui-Zheng; Luo, Yong-Ming; Li, Chuang-Jun; Yang, Jing-Zhi; Zhang, Dong-Ming
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 656 - 659
• a: 11.196 ± 0.001 Å
• b: 11.196 ± 0.001 Å
• c: 40.747 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5107.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No