Crystallography Open Database

Information card for entry 7223936

Preview

Coordinates	7223936.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	COMPOUND 6
Formula	C52 H56 N6 O9
Calculated formula	C52 H56 N6 O9
SMILES	c12cccc3C(=O)c4cccc(c4C(=O)c13)OCC(=O)NCCN(CCNC(=O)CO2)CCN1C(=O)c2ccccc2C21c1c(cc(cc1)N(CC)CC)Oc1c2ccc(c1)N(CC)CC.O
Title of publication	A New Detection Mechanism involving Keto-Enol Tautomerization: Selective Fluorescence Detection of Al(III) by Dehydration of Secondary Alcohols in Mixed DMSO/Aqueous Media
Authors of publication	Alaparthi, Madhubabu; Mariappan, Kadarkaraisamy; Dufek, Eric John; Hoffman, Mariah; Sykes, Andrew
Journal of publication	RSC Adv.
Year of publication	2016
a	11.6503 ± 0.0006 Å
b	26.3127 ± 0.0013 Å
c	14.6567 ± 0.0007 Å
α	90°
β	96.091 ± 0.001°
γ	90°
Cell volume	4467.7 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0664
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
174572 (current)	2016-01-19	cif/ Adding structures of 7223934, 7223935, 7223936 via cif-deposit CGI script.	7223936.cif