Crystallography Open Database

Information card for entry 1557639

Preview

Coordinates	1557639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 O3 S2
Calculated formula	C18 H15 O3 S2
SMILES	S(SC1(Cc2c(cccc2)C1=O)C(=O)OC)c1ccc(cc1)C
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	9.234 ± 0.0003 Å
b	9.723 ± 0.0003 Å
c	10.6174 ± 0.0003 Å
α	99.463 ± 0.002°
β	113.869 ± 0.003°
γ	105.929 ± 0.003°
Cell volume	796.06 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1557639.cif
251606	2020-05-05	cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif.	1557639.cif
249596	2020-03-21	cif/ Adding structures of 1557638, 1557639, 1557640 via cif-deposit CGI script.	1557639.cif