Crystallography Open Database

Information card for entry 7152242

Preview

Coordinates	7152242.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Z)-((1-(4-bromophenyl)-4-(4-(tert-butyl)phenyl)but-1-en-3-yn- 1-yl)oxy)(tert-but
Chemical name	(Z)-((1-(4-bromophenyl)-4-(4-(tert-butyl)phenyl)but-1-en-3-yn-1-yl)oxy)(tert-butyl)dimethylsilane
Formula	C26 H33 Br O Si
Calculated formula	C26 H33 Br O Si
SMILES	Brc1ccc(C(=C\C#Cc2ccc(cc2)C(C)(C)C)\O[Si](C)(C)C(C)(C)C)cc1
Title of publication	Room temperature syntheses of entirely diverse substituted β-fluorofurans.
Authors of publication	Li, Yan; Wheeler, Kraig A.; Dembinski, Roman
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	12
Pages of publication	2395 - 2408
a	7.0214 ± 0.0002 Å
b	12.5519 ± 0.0005 Å
c	14.2927 ± 0.0005 Å
α	93.591 ± 0.002°
β	92.24 ± 0.002°
γ	103.988 ± 0.002°
Cell volume	1217.98 ± 0.07 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0967
Goodness-of-fit parameter for all reflections included in the refinement	1.112
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180308 (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 7/15/22.	7152242.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152242.cif
52025	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7152242, 7152243, 7152244 via cif-deposit CGI script.	7152242.cif