Crystallography Open Database

Information card for entry 1567168

Preview

Coordinates	1567168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O2
Calculated formula	C14 H12 O2
SMILES	O1[C@H](c2cc3c(cc2)cccc3)CCC1=O
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	8.6793 ± 0.0001 Å
b	22.7043 ± 0.0003 Å
c	11.0413 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2175.77 ± 0.04 Å³
Cell temperature	298.23 ± 0.1 K
Ambient diffraction temperature	298.23 ± 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	0.0393
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1025
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1567168.cif
277092	2022-08-06	cif/ Updating files of 1567165, 1567166, 1567167, 1567168, 1567169 Original log message: Adding full bibliography for 1567165--1567169.cif.	1567168.cif
276202	2022-06-24	cif/ Adding structures of 1567167, 1567168, 1567169 via cif-deposit CGI script.	1567168.cif