Information card for entry 1554593

Structure parameters

• Formula: C15 H13 O6.5
• Calculated formula: C15 H13 O6.5
• SMILES: O=C1c2c(OC3C=C([C@H](O)[C@@H](C1=3)C(=O)O)C)cccc2O.O
• Title of publication: Characterisation of the biosynthetic pathway to agnestins A and B reveals the reductive route to chrysophanol in fungi.
• Authors of publication: Szwalbe, Agnieszka J.; Williams, Katherine; Song, Zhongshu; de Mattos-Shipley, Kate; Vincent, Jason L.; Bailey, Andrew M.; Willis, Christine L.; Cox, Russell J.; Simpson, Thomas J.
• Journal of publication: Chemical science
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 233 - 238
• a: 7.4082 ± 0.0014 Å
• b: 7.9771 ± 0.0015 Å
• c: 43.956 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2597.6 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No