Crystallography Open Database

Information card for entry 7245794

Preview

Coordinates	7245794.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O S
Calculated formula	C16 H16 O S
SMILES	S(c1ccc(c2ccccc2)cc1)C1OCCC1
Title of publication	Metal-free and site-selective α-C–H functionalization of tetrahydrofuran enabled by the photocatalytic generation of bromine radicals
Authors of publication	Zhu, Can-Ming; Liang, Rong-Bin; Xiao, Yonghong; Zhou, Wei; Tong, Qing-Xiao; Zhong, Jian-Ji
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	960 - 965
a	6.0752 ± 0.0003 Å
b	9.8777 ± 0.0005 Å
c	22.1887 ± 0.0013 Å
α	90°
β	91.536 ± 0.005°
γ	90°
Cell volume	1331.04 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
281484 (current)	2023-03-04	cif/ Updating files of 7245794 Original log message: Adding full bibliography for 7245794.cif.	7245794.cif
279222	2022-11-11	cif/ Adding structures of 7245794 via cif-deposit CGI script.	7245794.cif