Crystallography Open Database

Information card for entry 1567088

Preview

Coordinates	1567088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl I O2
Calculated formula	C13 H14 Cl I O2
SMILES	IC[C@]1(OC(=O)CCCC1)c1ccc(Cl)cc1
Title of publication	Enantioselective iodolactonization to prepare ε-lactone rings using hypervalent iodine
Authors of publication	Payne, Jenna L.; Deng, Zihang; Flach, Andrew L.; Johnston, Jeffrey N.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	24
Pages of publication	7318 - 7324
a	8.9639 ± 0.0003 Å
b	11.1228 ± 0.0003 Å
c	13.259 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1321.97 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
276590 (current)	2022-07-06	cif/ Updating files of 1567088 Original log message: Adding full bibliography for 1567088.cif.	1567088.cif
275928	2022-06-09	cif/ Adding structures of 1567088 via cif-deposit CGI script.	1567088.cif