Crystallography Open Database

Information card for entry 7158928

Preview

Coordinates	7158928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	O=C1N(O)C2(C=C(c3ccc(OC)cc3)C1)CCOCC2
Title of publication	New Reagent Space and New Scope for the Castagnoli-Cushman Reaction of Oximes and 3-Arylglutaconic anhydrides
Authors of publication	Bannykh, Anton; Levashova, Ekaterina; Bakulina, Olga; Krasavin, Mikhail
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	7.8108 ± 0.0002 Å
b	6.5963 ± 0.0002 Å
c	13.6805 ± 0.0004 Å
α	90°
β	96.914 ± 0.002°
γ	90°
Cell volume	699.73 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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