Crystallography Open Database

Information card for entry 8104769

Preview

Coordinates	8104769.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-3-(4-(2-ethoxy-2-oxoethoxy)phenyl) acrylate
Formula	C14 H16 O5
Calculated formula	C14 H16 O5
SMILES	c1cc(ccc1/C=C/C(=O)OC)OCC(=O)OCC
Title of publication	Crystal structure of methyl (E)-3-(4-(2-ethoxy-2-oxoethoxy)phenyl) acrylate, C14H16O5
Authors of publication	Chun-Mei, Guo; Lu-Yao, Yi; Lei, Pan; Yuan, You; Xu-Liang, Nie
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	569 - 571
a	8.5293 ± 0.0008 Å
b	11.5626 ± 0.0011 Å
c	14.2196 ± 0.0013 Å
α	88.888 ± 0.001°
β	74.988 ± 0.001°
γ	87.556 ± 0.001°
Cell volume	1353.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0583
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
273729 (current)	2022-03-16	cif/ Adding structures of 8104769 via cif-deposit CGI script.	8104769.cif