Crystallography Open Database

Information card for entry 8104569

Preview

Coordinates	8104569.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl (E)-3-(4-acetoxyphenyl)acrylate
Formula	C12 H12 O4
Calculated formula	C12 H12 O4
SMILES	c1cc(ccc1/C=C/C(=O)OC)OC(=O)C
Title of publication	Crystal structure of methyl (E)-3-(4-acetoxyphenyl)acrylate, C12H12O4
Authors of publication	Gu, Jia; Song, Xiu-Ying; Wang, Gui-Shu; Peng, Jun; Nie, Xu-Liang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1215 - 1217
a	16.071 ± 0.006 Å
b	9.424 ± 0.004 Å
c	7.64 ± 0.003 Å
α	90°
β	101.861 ± 0.005°
γ	90°
Cell volume	1132.4 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0447
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0947
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
273053 (current)	2022-02-21	cif/ Adding structures of 8104569 via cif-deposit CGI script.	8104569.cif