Crystallography Open Database

Information card for entry 4518727

Preview

Coordinates	4518727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H35 N O6
Calculated formula	C26 H35 N O6
SMILES	[NH+](CC(c1ccc(OC)cc1)C1(O)CCCCC1)(C)C.O=C([O-])/C=C/c1cc(O)c(O)cc1
Title of publication	Venlafaxine Caffeic Acid Salt: Synthesis, Structural Characterization, and Hypoglycemic Effect Analysis
Authors of publication	Yu, Hongmei; Zhang, Yong; Xing, Cheng; Wang, Ying; Zhang, Hailu; Gong, Ningbo; Lu, Yang; Du, Guanhua
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	21
Pages of publication	13895 - 13903
a	13.3663 ± 0.0002 Å
b	10.80081 ± 0.00018 Å
c	17.0804 ± 0.0003 Å
α	90°
β	102.718 ± 0.0017°
γ	90°
Cell volume	2405.35 ± 0.07 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
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	0.0532
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1161
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
265750 (current)	2021-06-04	cif/ Updating files of 4518727 Original log message: Adding full bibliography for 4518727.cif.	4518727.cif
265308	2021-05-19	cif/ Adding structures of 4518727 via cif-deposit CGI script.	4518727.cif