Crystallography Open Database

Information card for entry 1557959

Preview

Coordinates	1557959.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
251307 (current)	2020-04-30	cif/ Adding structures of 1557959 via cif-deposit CGI script.	1557959.cif