Crystallography Open Database

Information card for entry 4105326

Preview

Coordinates	4105326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H15 N O
Calculated formula	C9 H15 N O
SMILES	O=C1N[C@@H]2[C@@H]([C@H]1C)CCCC2
Title of publication	Enantioselective Intramolecular Michael Addition of Nitronates onto Conjugated Esters: Access to Cyclic γ-Amino Acids with up to Three Stereocenters
Authors of publication	William J. Nodes; David R. Nutt; Ann M. Chippindale; Alexander J. A. Cobb
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16016 - 16017
a	5.3337 ± 0.0003 Å
b	8.4781 ± 0.0005 Å
c	10.0357 ± 0.0006 Å
α	90°
β	99.05 ± 0.006°
γ	90°
Cell volume	448.16 ± 0.05 Å³
Cell temperature	295 ± 1 K
Ambient diffraction temperature	295 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	0.0341
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for all reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0376
Weighted residual factors for all reflections included in the refinement	0.0376
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4105326.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105326.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105326.cif
30521	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105326 via cif-deposit CGI script.	4105326.cif