Crystallography Open Database

Information card for entry 1557640

Preview

Coordinates	1557640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 Br O3 S2
Calculated formula	C30 H27 Br O3 S2
SMILES	Brc1cc2c(cc1)C(=O)[C@](SSc1ccc3c(cccc3)c1)(C2)C(=O)OC12CC3CC(CC(C1)C3)C2
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	23.8898 ± 0.0002 Å
b	6.7617 ± 0.0001 Å
c	24.8099 ± 0.0002 Å
α	90°
β	102.215 ± 0.001°
γ	90°
Cell volume	3916.95 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	1557640.cif
251606	2020-05-05	cif/ Updating files of 1557638, 1557639, 1557640 Original log message: Adding full bibliography for 1557638--1557640.cif.	1557640.cif
249596	2020-03-21	cif/ Adding structures of 1557638, 1557639, 1557640 via cif-deposit CGI script.	1557640.cif