Crystallography Open Database

Information card for entry 1506585

Preview

Structure parameters

Formula	C22 H19 Cl
Calculated formula	C22 H19 Cl
SMILES	c1ccccc1C(c1ccccc1)/C=C(c1ccc(cc1)C)\Cl
Title of publication	Substitution of benzylic hydroxyl groups with vinyl moieties using vinylboron dihalides.
Authors of publication	Kabalka, George W.; Yao, Min-Liang; Borella, Scott; Wu, Zhong-Zhi
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	2865 - 2867
a	9.871 ± 0.004 Å
b	10.243 ± 0.004 Å
c	16.997 ± 0.007 Å
α	90°
β	90.397 ± 0.007°
γ	90°
Cell volume	1718.5 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1506585.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.	1506585.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506585.cif
50423	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506585 via cif-deposit CGI script.	1506585.cif