Crystallography Open Database

Information card for entry 7053050

Preview

Coordinates	7053050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 N3 O3
Calculated formula	C6 H9 N3 O3
SMILES	C1(=NN(C(=O)/C1=N\O)CCO)C
Title of publication	Synthesis, crystal structures and tautomerism in novel oximes based on hydroxyalkylpyrazolones
Authors of publication	Belmar, Julio; Quezada, José; Jiménez, Claudio A.; Díaz-Gallifa, Pau; Pasán, Jorge; Ruiz-Pérez, Catalina
Journal of publication	New Journal of Chemistry
Year of publication	2013
Journal volume	37
Journal issue	7
Pages of publication	2002
a	8.298 ± 0.002 Å
b	15.1999 ± 0.0005 Å
c	12.458 ± 0.003 Å
α	90°
β	149.966 ± 0.003°
γ	90°
Cell volume	786.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0456
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180084 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/30.	7053050.cif
86996	2013-07-12	cif/ Adding structures of 7053049, 7053050, 7053051 via cif-deposit CGI script.	7053050.cif