Crystallography Open Database

Information card for entry 4515221

Preview

Coordinates	4515221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Cl I O
Calculated formula	C8 H8 Cl I O
SMILES	ICC(O)c1ccc(Cl)cc1
Title of publication	Environmentally Friendly Protocol for the Oxidative Iodofunctionalization of Olefins in a Green Solvent
Authors of publication	Yi, Wei; Wang, Peng-Fei; Lu, Meng; Liu, Qian-Qian; Bai, Xue; Chen, Kai-Die; Zhang, Jing-Wen; Liu, Gong-Qing
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2019
Journal volume	7
Journal issue	19
Pages of publication	16777
a	13.0502 ± 0.0007 Å
b	4.5002 ± 0.0002 Å
c	15.3524 ± 0.0008 Å
α	90°
β	99.661 ± 0.005°
γ	90°
Cell volume	888.84 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.0198
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0461
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
220321 (current)	2019-10-29	cif/ Adding structures of 4515221 via cif-deposit CGI script.	4515221.cif