Crystallography Open Database

Information card for entry 7052079

7052078 << 7052079 >> 7052080

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Coordinates	7052079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N3 O
Calculated formula	C13 H17 N3 O
Title of publication	Structure and tautomerism of azo coupling products from N-alkylenaminones derived from acetylacetone and benzoylacetone in solid phase and in solution
Authors of publication	Petr Šimůnek; Markéta Svobodová; Valerio Bertolasi; Loretta Pretto; Antonín Lyčka; Vladimír Macháček
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	3
Pages of publication	429
a	6.6026 ± 0.0001 Å
b	12.932 ± 0.0002 Å
c	15.1197 ± 0.0003 Å
α	90°
β	102.109 ± 0.0009°
γ	90°
Cell volume	1262.27 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0491
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1146
Weighted residual factors for all reflections included in the refinement	0.1211
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
180074 (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 7/05/20.	7052079.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052079.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052079.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052079.cif