Crystallography Open Database

Information card for entry 4027009

Preview

Coordinates	4027009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Cl2 N4 O14
Calculated formula	C22 H34 Cl2 N4 O14
SMILES	Oc1c(occc1=O)CN1CC[NH+](CCN(CC[NH+](CC1)C)Cc1occc(=O)c1O)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Synthesis, Basicity, Structural Characterization, and Biochemical Properties of Two [(3-Hydroxy-4-pyron-2-yl)methyl]amine Derivatives Showing Antineoplastic Features.
Authors of publication	Stefano Amatori; Gianluca Ambrosi; Mirco Fanelli; Mauro Formica; Vieri Fusi; Luca Giorgi; Eleonora Macedi; Mauro Micheloni; Paola Paoli; Roberto Pontellini; Patrizia Rossi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2207 - 2218
a	12.0642 ± 0.0006 Å
b	12.2497 ± 0.0008 Å
c	18.74 ± 0.001 Å
α	90°
β	94.866 ± 0.005°
γ	90°
Cell volume	2759.5 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.082
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
178449 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027009.cif
81077	2013-04-14	cif/ Adding structures of 4027009 via cif-deposit CGI script.	4027009.cif