Crystallography Open Database

Information card for entry 4111069

Preview

Coordinates	4111069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 N4 O3
Calculated formula	C8 H12 N4 O3
SMILES	[C@H]1(C[C@H](CN1C(=O)C)N=N#N)C(=O)OC
Title of publication	The "Azido Gauche Effect" Implications for the Conformation of Azidoprolines
Authors of publication	Louis-Sebastian Sonntag; Sabine Schweizer; Christian Ochsenfeld; Helma Wennemers
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14697 - 14703
a	9.2443 ± 0.0002 Å
b	12.736 ± 0.0002 Å
c	9.4877 ± 0.0002 Å
α	90°
β	115.016 ± 0.0008°
γ	90°
Cell volume	1012.25 ± 0.04 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.039
Weighted residual factors for all reflections	0.0495
Weighted residual factors for significantly intense reflections	0.0397
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	0.9367
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111069.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111069.cif
60593	2012-06-15	cif/ Adding structures of 4111069 via cif-deposit CGI script.	4111069.cif