Information card for entry 1557960

Structure parameters

• Formula: C12 H12 N2 Na O8.5 S
• Calculated formula: C12 H12 N2 Na O8.5 S
• SMILES: S(=O)(=O)([O-])c1c(N(=O)=O)cc(N2C(=O)C(=C(C2=O)C)C)cc1.[Na+].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: 7.8456 ± 0.0003 Å
• b: 11.4365 ± 0.0004 Å
• c: 17.3203 ± 0.0006 Å
• α: 85.3061 ± 0.0004°
• β: 88.1049 ± 0.0004°
• γ: 72.1013 ± 0.0004°
• Cell volume: 1473.86 ± 0.09 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No