Crystallography Open Database

Information card for entry 4503131

Preview

Coordinates	4503131.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-aza-bicyclo(3.3.1)nonane-2,4-dione
Formula	C8 H11 N O2
Calculated formula	C8 H11 N O2
SMILES	N1C(=O)[C@@H]2C[C@H](C1=O)CCC2
Title of publication	The Anisotropic Compression of the Crystal Structure of 3-Aza-bicyclo(3.3.1)nonane-2,4-dione to 7.1 GPa
Authors of publication	Wood, Peter A.; Haynes, Delia A.; Lennie, Alistair R.; Motherwell, W. D. Samuel; Parsons, Simon; Pidcock, Elna; Warren, John E.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	549
a	8.868 ± 0.009 Å
b	10.2833 ± 0.0016 Å
c	7.7016 ± 0.0013 Å
α	90°
β	95.88 ± 0.03°
γ	90°
Cell volume	698.6 ± 0.7 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Ambient diffracton pressure	900000 kPa
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 all reflections	0.0598
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for all reflections	0.1381
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	0.9516
Diffraction radiation wavelength	0.846 Å
Diffraction radiation type	synchrotron
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.	4503131.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503131.cif
41372	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503130, 4503131, 4503132, 4503133, 4503134, 4503135, 4503136 via cif-deposit CGI script.	4503131.cif