Crystallography Open Database

Information card for entry 7151162

Preview

Coordinates	7151162.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(1S,2S,3R,4R)-4-Cyclohexyl-3-ethenyl-4-methoxy-2-methyl-1- phenylbutan-1-ol
Chemical name	(1S,2S,3R,4R)-4-Cyclohexyl-3-ethenyl-4-methoxy-2-methyl-1-phenylbutan-1-ol
Formula	C20 H30 O2
Calculated formula	C20 H30 O2
SMILES	[C@@H]([C@@H](C1CCCCC1)OC)([C@H]([C@H](c1ccccc1)O)C)C=C.[C@H]([C@H](C1CCCCC1)OC)([C@@H]([C@@H](c1ccccc1)O)C)C=C
Title of publication	Hosomi-Sakurai reactions of silacyclohexenes.
Authors of publication	Hughes, Nicholas J.; Pullin, Robert D. C.; Sanganee, Mahesh J.; Sellars, Jonathan D.; Steel, Patrick G.; Turner, Michael J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2007
Journal volume	5
Journal issue	17
Pages of publication	2841 - 2848
a	16.9623 ± 0.0004 Å
b	9.9591 ± 0.0002 Å
c	11.0721 ± 0.0003 Å
α	90°
β	96.287 ± 0.001°
γ	90°
Cell volume	1859.15 ± 0.08 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0781
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for all reflections	0.1426
Weighted residual factors for significantly intense reflections	0.0891
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.0325
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
180297 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/11.	7151162.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7151162.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7151162.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7151162.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7151162.cif