Crystallography Open Database

Information card for entry 7052081

7052080 << 7052081 >> 7052082

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Coordinates	7052081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H17 N3 O2
Calculated formula	C13 H17 N3 O2
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	6.9786 ± 0.0002 Å
b	14.2655 ± 0.0005 Å
c	13.2947 ± 0.0006 Å
α	90°
β	101.364 ± 0.001°
γ	90°
Cell volume	1297.58 ± 0.08 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	0.0625
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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