Information card for entry 4113726

Structure parameters

• Formula: C9 H10 N2 O4
• Calculated formula: C9 H9 N2 O4
• SMILES: O1[C@H](C[C@@]2(C[C@H]1[C@H]1O[C@H]1C2)N(=O)=O)C#N.O1[C@@H](C[C@]2(C[C@@H]1[C@@H]1O[C@@H]1C2)N(=O)=O)C#N
• Title of publication: Charge Optimization Increases the Potency and Selectivity of a Chorismate Mutase Inhibitor
• Authors of publication: Ajay Mandal; Donald Hilvert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5598 - 5599
• a: 23.707 ± 0.007 Å
• b: 7.05 ± 0.004 Å
• c: 13.174 ± 0.007 Å
• α: 90°
• β: 119.69 ± 0.04°
• γ: 90°
• Cell volume: 1912.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2672
• Residual factor for significantly intense reflections: 0.2676
• Weighted residual factors for significantly intense reflections: 0.6371
• Weighted residual factors for all reflections included in the refinement: 0.6819
• Goodness-of-fit parameter for all reflections included in the refinement: 6.823
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No