Crystallography Open Database

Information card for entry 4517131

Preview

Coordinates	4517131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 O3
Calculated formula	C21 H24 O3
SMILES	O1[C@@]2(C[C@@H](O[C@]1(C[C@@H]2O)CCc1ccccc1)c1ccccc1)C.O1[C@]2(C[C@H](O[C@@]1(C[C@H]2O)CCc1ccccc1)c1ccccc1)C
Title of publication	Modular Synthesis of 2,8-Dioxabicyclo[3.2.1]octanes by Sequential Catalysis
Authors of publication	Chen, Bin; Zhang, Yunxing; Wu, Rui; Fang, Dongmei; Chen, Xiaozhen; Wang, Simin; Zhao, Yuqiong; Hu, Ping; Zhao, Ke-Qing; Wang, Bi-Qin; Cao, Peng
Journal of publication	ACS Catalysis
Year of publication	2019
Pages of publication	11788
a	5.8229 ± 0.0005 Å
b	19.461 ± 0.002 Å
c	15.4449 ± 0.0018 Å
α	90°
β	91.423 ± 0.008°
γ	90°
Cell volume	1749.7 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1191
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.0933
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
242168 (current)	2019-11-26	cif/ Adding structures of 4517131 via cif-deposit CGI script.	4517131.cif