Crystallography Open Database

Information card for entry 1557960

Preview

Coordinates	1557960.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
283778 (current)	2023-05-15	/cif/1 A couple of Z value adjustments	1557960.cif
251308	2020-04-30	cif/ Adding structures of 1557960 via cif-deposit CGI script.	1557960.cif