Crystallography Open Database

Information card for entry 1567169

Preview

Coordinates	1567169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 Br O5
Calculated formula	C14 H17 Br O5
SMILES	Brc1c(cc(OC)c(OC)c1OC)[C@@H]1OC(=O)C[C@@H]1C.Brc1c(cc(OC)c(OC)c1OC)[C@H]1OC(=O)C[C@H]1C
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	7.8803 ± 0.0002 Å
b	9.7157 ± 0.0002 Å
c	10.6212 ± 0.0002 Å
α	94.241 ± 0.001°
β	94.434 ± 0.002°
γ	111.794 ± 0.002°
Cell volume	748.16 ± 0.03 Å³
Cell temperature	303.15 ± 0.1 K
Ambient diffraction temperature	303.15 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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.	1567169.cif
276202	2022-06-24	cif/ Adding structures of 1567167, 1567168, 1567169 via cif-deposit CGI script.	1567169.cif