Crystallography Open Database

Information card for entry 1506676

Preview

Coordinates	1506676.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4,7-trimethyl-6-oxaspiro[4.5]dec-2-en-1-one
Formula	C13 H18 O2
Calculated formula	C12 H18 O2
SMILES	O1[C@@H](CCC[C@@]21C(=O)C=CC2(C)C)C.O1[C@H](CCC[C@]21C(=O)C=CC2(C)C)C
Title of publication	Stereoselective synthesis of spirocyclic ketones by Nazarov reaction.
Authors of publication	Prandi, Cristina; Deagostino, Annamaria; Venturello, Paolo; Occhiato, Ernesto G.
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	20
Pages of publication	4345 - 4348
a	13.38 ± 0.05 Å
b	6.27 ± 0.09 Å
c	13.7 ± 0 Å
α	90°
β	107.3 ± 0.5°
γ	90°
Cell volume	1097 ± 17 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
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.	1506676.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506676.cif
50494	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506676 via cif-deposit CGI script.	1506676.cif