Information card for entry 4104792

Structure parameters

• Common name: fidarestat
• Chemical name: ((2S,4S)-6-fluoro-2',5'-dioxospiro[chroman-4,4'-imidazolidine]-2-carboxamide
• Formula: C12 H10 F N3 O4
• Calculated formula: C12 H10 F N3 O4
• SMILES: [C@@]12(NC(=O)NC1=O)c1c(ccc(c1)F)O[C@@H](C2)C(=O)N
• Title of publication: Charge Density and Electrostatic Interactions of Fidarestat, an Inhibitor of Human Aldose Reductase
• Authors of publication: Bertrand Fournier; El-Eulmi Bendeif; Benoît Guillot; Alberto Podjarny; Claude Lecomte; Christian Jelsch
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 10929 - 10941
• a: 6.069 ± 0.0004 Å
• b: 12.594 ± 0.002 Å
• c: 15.485 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1183.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0198
• Weighted residual factors for all reflections included in the refinement: 0.0198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.398
• Diffraction radiation wavelength: 0.45 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No