Crystallography Open Database

Information card for entry 4503283

Preview

Coordinates	4503283.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[3][4]
Formula	C21 H24 N2 O5
Calculated formula	C21 H24 N2 O5
SMILES	C1(CC(=O)c2c(cc(cc2O1)[O-])O)c1ccc(cc1)O.C1C[NH+]2CCN1CC2
Title of publication	Assembling Extended Structures with Flavonoids
Authors of publication	Timmons, Daren J.; Pacheco, Matthew R.; Fricke, Kyle A.; Slebodnick, Carla
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	8
Pages of publication	2765
a	10.551 ± 0.003 Å
b	17.532 ± 0.003 Å
c	11.5 ± 0.003 Å
α	90°
β	116.49 ± 0.03°
γ	90°
Cell volume	1903.9 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0942
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	0.792
Diffraction radiation probe	x-ray
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
179563 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32.	4503283.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503283.cif
41459	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503281, 4503282, 4503283, 4503284 via cif-deposit CGI script.	4503283.cif