Crystallography Open Database

Information card for entry 7109729

Preview

Coordinates	7109729.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 N2 O4
Calculated formula	C9 H14 N2 O4
SMILES	O=C(N1C(N(C(=O)C)CC1)C(=O)OC)C
Title of publication	An n‒>pi^*^ interaction reduces the electrophilicity of the acceptor carbonyl group
Authors of publication	Amit Choudhary; Charles G. Fry; Kimberli J. Kamer; Ronald T. Raines
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	8166
a	6.578 ± 0.0003 Å
b	6.7134 ± 0.0003 Å
c	23.3003 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1028.96 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.0995
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7109729.html