Information card for entry 1554592

Structure parameters

• Common name: Agnestin B
• Formula: C15 H14 O7
• Calculated formula: C15 H14 O7
• SMILES: O1C2=C(C(=O)c3c(O)cccc13)[C@@H]1[C@@H](O)[C@@](OC1=O)(C2)C.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: 7.1336 ± 0.0012 Å
• b: 7.3556 ± 0.0013 Å
• c: 13.246 ± 0.002 Å
• α: 90°
• β: 102.455 ± 0.004°
• γ: 90°
• Cell volume: 678.7 ± 0.2 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: 0.0493
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No