Crystallography Open Database

Information card for entry 1504995

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Structure parameters

Formula	C16 H22 O2
Calculated formula	C16 H22 O2
SMILES	O=C1CCCC[C@@H]1[C@@H]1C(=O)C(=CC[C@H]1C(=C)C)C
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	6.5256 ± 0.0001 Å
b	10.4668 ± 0.0002 Å
c	20.1731 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1377.87 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.347
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1504995.cif
176729	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.	1504995.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504995.cif
42532	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504995 via cif-deposit CGI script.	1504995.cif