Crystallography Open Database

Information card for entry 7241587

Preview

Coordinates	7241587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 O4
Calculated formula	C10 H10 O4
SMILES	O(C(=O)/C=C/c1cc(O)c(O)cc1)C
Title of publication	Crystal engineering construction of caffeic acid derivatives with potential applications in pharmaceuticals and degradable polymeric materials
Authors of publication	Wang, Zhihan; Flores, Quinton; Guo, Hongye; Trevizo, Raquel; Zhang, Xiaochan; Wang, Shihan
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	45
Pages of publication	7847 - 7857
a	7.2043 ± 0.0003 Å
b	11.578 ± 0.0004 Å
c	11.3815 ± 0.0004 Å
α	90°
β	105.771 ± 0.003°
γ	90°
Cell volume	913.61 ± 0.06 Å³
Cell temperature	107.24 K
Ambient diffraction temperature	107.24 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
259320 (current)	2020-11-29	cif/ Adding structures of 7241586, 7241587, 7241588, 7241589 via cif-deposit CGI script.	7241587.cif