Crystallography Open Database

Information card for entry 1557638

Preview

Coordinates	1557638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O2 S2
Calculated formula	C15 H11 N O2 S2
SMILES	S(Sc1ccc(cc1)C)N1C(=O)c2c(C1=O)cccc2
Title of publication	Steric and stereoscopic disulfide construction for cross-linkage via N-dithiophthalimides
Authors of publication	Gao, Wen-Chao; Tian, Jun; Shang, Yu-Zhu; Jiang, Xuefeng
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	15
Pages of publication	3903 - 3908
a	5.9915 ± 0.0004 Å
b	29.952 ± 0.002 Å
c	7.8574 ± 0.0005 Å
α	90°
β	95.092 ± 0.002°
γ	90°
Cell volume	1404.5 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.6 K
Number of distinct elements	5
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	0.0789
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1252
Goodness-of-fit parameter for all reflections included in the refinement	1.172
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
257381 (current)	2020-10-06	cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif.	1557638.cif
251606	2020-05-05	cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif.	1557638.cif
249596	2020-03-21	cif/ Adding structures of 1557638, 1557639, 1557640 via cif-deposit CGI script.	1557638.cif