Information card for entry 7242697

Structure parameters

• Formula: C8 H7 N O6
• Calculated formula: C8 H7 N O6
• SMILES: c1(c(ccc(c1N(=O)=O)O)O)C(=O)OC
• Title of publication: The modulatory role of sulfated and non-sulfated small molecule heparan sulfate-glycomimetics in endothelial dysfunction: absolute structural clarification, molecular docking and simulated dynamics, SAR analyses and ADMET studies
• Authors of publication: Gill, Daniel M.; R. Povinelli, Ana Paula; Zazeri, Gabriel; Shamir, Sabrina A.; Mahmoud, Ayman M.; Wilkinson, Fiona L.; Alexander, M. Yvonne; L. Cornelio, Marinonio; Jones, Alan M.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2021
• a: 8.9555 ± 0.0007 Å
• b: 10.1597 ± 0.0006 Å
• c: 9.9607 ± 0.0008 Å
• α: 90°
• β: 110.056 ± 0.009°
• γ: 90°
• Cell volume: 851.32 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No