Information card for entry 1557959

Structure parameters

• Formula: C12 H20 N Na O10 S
• Calculated formula: C12 H20 N Na O10 S
• SMILES: S(=O)(=O)([O-])c1ccc(N2C(=O)C(=C(C2=O)C)C)cc1.[Na+].O.O.O.O.O
• Title of publication: Pyrocinchonimides Conjugate to Amine Groups on Proteins via Imide Transfer.
• Authors of publication: Richardson, Mark B.; Gabriel, Kristin Nichelle; Garcia, Joseph; Ashby, Shareen; Dyer, Rebekah; Kim, Joshua; Lau, Calvin; Hong, John; Le Tourneau, Ryan J.; Sen, Sanjana; Narel, David; Katz, Benjamin B.; Ziller, Joseph W.; Majumdar, Sudipta; Collins, Philip G.; Weiss, Gregory A.
• Journal of publication: Bioconjugate chemistry
• Year of publication: 2020
• a: 7.2106 ± 0.0008 Å
• b: 35.399 ± 0.004 Å
• c: 7.0277 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1793.8 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No