Crystallography Open Database

Information card for entry 1505003

Preview

Coordinates	1505003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 N O3
Calculated formula	C10 H9 N O3
SMILES	O1C(N(=O)=C(C1=O)c1ccccc1)C
Title of publication	A diazonium ion cascade from the nitrosation of tolazoline, an imidazoline-containing drug.
Authors of publication	Loeppky, Richard N.; Shi, Jianzheng; Barnes, Charles L.; Geddam, Sailaja
Journal of publication	Chemical research in toxicology
Year of publication	2008
Journal volume	21
Journal issue	2
Pages of publication	295 - 307
a	6.6394 ± 0.0005 Å
b	9.5228 ± 0.0007 Å
c	14.3291 ± 0.0011 Å
α	87.782 ± 0.001°
β	89.977 ± 0.001°
γ	89.763 ± 0.001°
Cell volume	905.28 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1193
Residual factor for significantly intense reflections	0.0514
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505003.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505003.cif
44426	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 1505000, 1505001, 1505002, 1505003 via cif-deposit CGI script.	1505003.cif