Crystallography Open Database

Information card for entry 1572239

Preview

Coordinates	1572239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H11 Br O S2
Calculated formula	C20 H11 Br O S2
SMILES	Brc1c(c2c3c(cccc3)ccc2O)c2c(scc2)c2c1scc2
Title of publication	Catalytic asymmetric functionalization and dearomatization of thiophenes.
Authors of publication	Zhao, Zhengxing; Li, Yingxin; Jia, Shiqi; Peng, Lei; Zhang, Zian; Wu, Fengdi; Wang, Pengfei; Qin, Wenling; Lan, Yu; Yan, Hailong
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	35
Pages of publication	14295 - 14303
a	12.4762 ± 0.0008 Å
b	12.4762 ± 0.0008 Å
c	9.5066 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	1281.51 ± 0.14 Å³
Cell temperature	200 ± 0.1 K
Ambient diffraction temperature	200 ± 0.1 K
Number of distinct elements	5
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0703
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0656
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	0.997
Diffraction radiation probe	x-ray
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
295196 (current)	2024-10-06	cif/ Updating files of 1572238, 1572239, 1572240, 1572241, 1572242 Original log message: Adding full bibliography for 1572238--1572242.cif.	1572239.cif
293643	2024-08-03	cif/ Adding structures of 1572238, 1572239, 1572240, 1572241, 1572242 via cif-deposit CGI script.	1572239.cif