Crystallography Open Database

Information card for entry 1553428

Preview

Coordinates	1553428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 O5
Calculated formula	C14 H16 O5
SMILES	o1c(=O)c2[C@H]3CC(=O)[C@@H](O[C@H]3Oc2cc1C)C(C)C.o1c(=O)c2[C@@H]3CC(=O)[C@H](O[C@@H]3Oc2cc1C)C(C)C
Title of publication	Diastereoselective and regiodivergent oxa-[3 + 2] cycloaddition of Achmatowicz products and cyclic 1,3-dicarbonyl compounds
Authors of publication	Yu, Jingxun; Ma, Haichen; Yao, Hongliang; Cheng, Hang; Tong, Rongbiao
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	6
Pages of publication	714
a	19.5895 ± 0.001 Å
b	7.0388 ± 0.0003 Å
c	9.2405 ± 0.0004 Å
α	90°
β	91.626 ± 0.004°
γ	90°
Cell volume	1273.63 ± 0.1 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0674
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0972
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
234985 (current)	2019-11-23	cif/ Adding structures of 1553428, 1553429 via cif-deposit CGI script.	1553428.cif