Crystallography Open Database

Information card for entry 7241586

Preview

Coordinates	7241586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 O4
Calculated formula	C9 H8 O4
SMILES	OC(=O)/C=C/c1ccc(O)c(O)c1
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	6.6967 ± 0.0002 Å
b	5.7405 ± 0.0002 Å
c	20.7844 ± 0.0007 Å
α	90°
β	94.953 ± 0.003°
γ	90°
Cell volume	796.02 ± 0.05 Å³
Cell temperature	107 K
Ambient diffraction temperature	107 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	0.0394
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7241586.cif