Crystallography Open Database

Information card for entry 1506565

Preview

Coordinates	1506565.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H18 N2 O2
Calculated formula	C12 H18 N2 O2
SMILES	O=C1NC=CCCCC(=O)NC=CCCC1
Title of publication	Synthesis of lactams via copper-catalyzed intramolecular vinylation of amides.
Authors of publication	Hu, Tianshun; Li, Chaozhong
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	10
Pages of publication	2035 - 2038
a	7.6969 ± 0.0012 Å
b	9.6905 ± 0.0014 Å
c	16.428 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1225.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506565.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506565.cif
50408	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506565 via cif-deposit CGI script.	1506565.cif