Crystallography Open Database

Information card for entry 1504991

Preview

Coordinates	1504991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 O2
Calculated formula	C16 H18 O2
SMILES	O=C1[C@H]([C@H]2C(=O)CCCC2)CCc2c1cccc2.O=C1[C@@H]([C@@H]2C(=O)CCCC2)CCc2c1cccc2
Title of publication	Diastereoselective oxidative carbon-carbon bond formation via silyl bis-enol ethers.
Authors of publication	Avetta, Jr, Christopher T; Konkol, Leah C.; Taylor, Carla N.; Dugan, Karen C.; Stern, Charlotte L.; Thomson, Regan J.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	24
Pages of publication	5621 - 5624
a	10.5135 ± 0.0007 Å
b	11.5696 ± 0.0008 Å
c	20.9548 ± 0.0015 Å
α	89.836 ± 0.002°
β	81.312 ± 0.002°
γ	87.828 ± 0.002°
Cell volume	2517.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1286
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2155
Weighted residual factors for all reflections included in the refinement	0.2458
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	1504991.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504991.cif
42528	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504991 via cif-deposit CGI script.	1504991.cif