Crystallography Open Database

Information card for entry 4108432

Preview

Coordinates	4108432.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18 N2 O5
Calculated formula	C14 H18 N2 O5
SMILES	O=CNC1CCCCC1.OC(=O)c1cc(N(=O)=O)ccc1
Title of publication	On the Two-Component Microwave-Mediated Reaction of Isonitriles with Carboxylic Acids: Regarding Alleged Formimidate Carboxylate Mixed Anhydrides
Authors of publication	Xuechen Li; Yu Yuan; William F. Berkowitz; Louis J. Todaro; Samuel J. Danishefsky
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	13222 - 13224
a	11.439 ± 0.002 Å
b	11.76 ± 0.002 Å
c	10.777 ± 0.002 Å
α	90°
β	97.55 ± 0.03°
γ	90°
Cell volume	1437.2 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1171
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
178830 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84.	4108432.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108432.cif
56786	2012-05-15	cif/ Adding structures of 4108432 via cif-deposit CGI script.	4108432.cif