Crystallography Open Database

Information card for entry 1507102

Preview

Coordinates	1507102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O2
Calculated formula	C12 H20 O2
SMILES	[C@@]12([C@@H]3[C@H](CCC[C@@H]3[C@H](C1)CCC2)O)O.[C@]12([C@H]3[C@@H](CCC[C@H]3[C@@H](C1)CCC2)O)O
Title of publication	Samarium diiodide coupling of enones: a remarkable cascade sequence.
Authors of publication	Howells, Dean M.; Barker, Sarah M.; Watson, Faye C.; Light, Mark E.; Hursthouse, Michael B.; Kilburn, Jeremy D.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	12
Pages of publication	1943 - 1945
a	22.1999 ± 0.0019 Å
b	5.9517 ± 0.0006 Å
c	16.3776 ± 0.0019 Å
α	90°
β	93.251 ± 0.005°
γ	90°
Cell volume	2160.4 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1539
Weighted residual factors for all reflections included in the refinement	0.1683
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1507102.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507102.cif
51678	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507102 via cif-deposit CGI script.	1507102.cif