Crystallography Open Database

Information card for entry 1567166

Preview

Coordinates	1567166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 O3
Calculated formula	C12 H12 O3
SMILES	O1c2ccc(cc2CC1)[C@H]1OC(=O)CC1
Title of publication	Cu(ii)/SPDO complex catalyzed asymmetric Baeyer-Villiger oxidation of 2-arylcyclobutanones and its application for the total synthesis of eupomatilones 5 and 6.
Authors of publication	Zhang, Chang-Sheng; Shao, Ya-Ping; Zhang, Fu-Min; Han, Xue; Zhang, Xiao-Ming; Zhang, Kun; Tu, Yong-Qiang
Journal of publication	Chemical science
Year of publication	2022
Journal volume	13
Journal issue	28
Pages of publication	8429 - 8435
a	8.796 ± 0.0002 Å
b	10.4133 ± 0.0002 Å
c	10.7857 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	987.92 ± 0.03 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	3
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	0.0307
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	0.877
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
277092 (current)	2022-08-06	cif/ Updating files of 1567165, 1567166, 1567167, 1567168, 1567169 Original log message: Adding full bibliography for 1567165--1567169.cif.	1567166.cif
276201	2022-06-24	cif/ Adding structures of 1567165, 1567166 via cif-deposit CGI script.	1567166.cif