Crystallography Open Database

Information card for entry 7105669

Preview

Coordinates	7105669.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(R)-3-Bromo-5-((S)-1-cyclohexyl-2-(1,3-dioxolan-2- yl)ethyl)furan-2(5H)-one
Chemical name	(R)-3-Bromo-5-((S)-1-cyclohexyl-2-(1,3-dioxolan-2-yl)ethyl)furan-2(5H)-one
Formula	C15 H21 Br O4
Calculated formula	C15 H21 Br O4
SMILES	BrC1=C[C@H](OC1=O)[C@@H](CC1OCCO1)C1CCCCC1.BrC1=C[C@@H](OC1=O)[C@H](CC1OCCO1)C1CCCCC1
Title of publication	1,4-Addition of silicon dienoates to Î±,Î^2^-unsaturated aldehydes catalyzed by in situ-generated silicon Lewis acid
Authors of publication	HikaruYanai; Arata Takahashi; Takeo Taguchi
Journal of publication	Chem.Commun.
Year of publication	2010
Journal volume	46
Pages of publication	8728
a	24.402 ± 0.003 Å
b	6.4509 ± 0.0007 Å
c	20.012 ± 0.002 Å
α	90°
β	107.156 ± 0.001°
γ	90°
Cell volume	3010 ± 0.6 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0383
Residual factor for significantly intense reflections	0.0277
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180160 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/56.	7105669.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7105669.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7105669.cif
11789	2011-02-22	cif/7/ Redepositing CIFs that were formally processed with an old version of cif_fix_values script.	7105669.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.	7105669.cif
3821	2010-11-24	../uploads/cif-deposit/cod/cif Adding structures of 7105668, 7105669 via cif-deposit CGI script.	7105669.cif