Information card for entry 2009716

Structure parameters

• Formula: C25 H30 O12
• Calculated formula: C25 H29 O12
• SMILES: O1[C@@H]2C[C@H]3[C@@H](C=C4OC(=O)C=C4[C@@]3([C@@H]3[C@@]42[C@H]([C@](OC4)([C@@H](O)[C@@H]3O)C(=O)OC)[C@@H](OC(=O)C)C1=O)C)C.O
• Title of publication: A new quassinoid isolated from <i>Picrolemma pseudocoffea</i>
• Authors of publication: Zukerman-Schpector, J.; Castellano, E.E.; Rodrigues Fho, E.; Cursino V., I.J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 794 - 797
• a: 8.372 ± 0.001 Å
• b: 6.257 ± 0.002 Å
• c: 22.299 ± 0.002 Å
• α: 90°
• β: 99.44 ± 0.01°
• γ: 90°
• Cell volume: 1152.3 ± 0.4 ų
• Cell temperature: 292 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 significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.8
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No