Information card for entry 7120336

Structure parameters

• Chemical name: Cornexistin
• Formula: C16 H20 O6
• Calculated formula: C16 H20 O6
• SMILES: O1C(=O)C2=C(C1=O)CC(=C\C)\[C@@H](O)CC(=O)[C@H]([C@@H]2CCC)O
• Title of publication: Genetic and Chemical Characterisation of the Cornexistin Pathway Provides Further Insight into Maleidride Biosynthesis
• Authors of publication: Williams, Katherine; Szwalbe, Agnieszka; Dickson, Claire Louise; Desson, Tim; Mulholland, Nicholas P.; Vincent, Jason L.; Clough, John; Bailey, Andrew M.; Butts, Craig Philip; Willis, Christine L.; Simpson, Thomas J.; Cox, Russell
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 7.67257 ± 0.00005 Å
• b: 13.30378 ± 0.00006 Å
• c: 15.10494 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1541.82 ± 0.014 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0228
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9905
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No