Crystallography Open Database

Information card for entry 4116199

Preview

Coordinates	4116199.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-[1-(Phenylamino) ethylidene]-6-methyl-3H-pyran-2,4-dione
Formula	C14 H13 N O3
Calculated formula	C14 H13 N O3
Title of publication	Evidence for Intramolecular N-H...O Resonance-Assisted Hydrogen Bonding in β-Enaminones and Related Heterodienes. A Combined Crystal-Structural, IR and NMR Spectroscopic, and Quantum-Mechanical Investigation
Authors of publication	Paola Gilli; Valerio Bertolasi; Valeria Ferretti; Gastone Gilli
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	10405 - 10417
a	11.881 ± 0.001 Å
b	7.921 ± 0.001 Å
c	12.893 ± 0.007 Å
α	90 ± 0°
β	91.1 ± 0.03°
γ	90 ± 0°
Cell volume	1213.1 ± 0.7 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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 significantly intense reflections	0.044
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	2.02
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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