Crystallography Open Database

Information card for entry 4026378

Preview

Coordinates	4026378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H17 N3 O
Calculated formula	C12 H17 N3 O
SMILES	O=C1N[C@@H](N[C@@]1(C)C(C)C)c1ncccc1
Title of publication	Highly Enantioselective Nitroaldol Reactions Catalyzed by Copper(II) Complexes Derived from Substituted 2-(Pyridin-2-yl)imidazolidin-4-one Ligands
Authors of publication	Illia Panov; Pavel Drabina; Zdeňka Padělková; Petr Šimůnek; Miloš Sedlák
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4787 - 4793
a	11.214 ± 0.0005 Å
b	11.4761 ± 0.0006 Å
c	9.396 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1209.2 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0959
Weighted residual factors for significantly intense reflections	0.1798
Weighted residual factors for all reflections included in the refinement	0.1896
Goodness-of-fit parameter for all reflections included in the refinement	1.142
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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