Crystallography Open Database

Information card for entry 1507101

Preview

Coordinates	1507101.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H20 O2
Calculated formula	C12 H20 O2
SMILES	[C@@]12(CCC[C@H](C1)[C@H]1[C@@H]2[C@H](CCC1)O)O.[C@]12(CCC[C@@H](C1)[C@@H]1[C@H]2[C@@H](CCC1)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	12.081 ± 0.002 Å
b	8.9358 ± 0.0018 Å
c	11.019 ± 0.002 Å
α	90°
β	113.24 ± 0.03°
γ	90°
Cell volume	1093 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.1316
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1325
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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.	1507101.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507101.cif
51677	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507101 via cif-deposit CGI script.	1507101.cif