Crystallography Open Database

Information card for entry 1508841

Preview

Coordinates	1508841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24
Calculated formula	C26 H24
SMILES	c1(ccccc1)C#CC(=C(C)C)/C=C/C(=C(C)C)C#Cc1ccccc1
Title of publication	Pd(II)-Catalyzed Highly Regio- and Stereoselective Assembly of C-C Double Bonds: An Efficient Method for the Synthesis of 2,4-Dihalo-1,3,5-trienes from Alkynols.
Authors of publication	Jiang, Huanfeng; Gao, Yang; Wu, Wanqing; Huang, Yubing
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	2
Pages of publication	238 - 241
a	11.406 ± 0.002 Å
b	5.8201 ± 0.0012 Å
c	15.187 ± 0.003 Å
α	90°
β	95.53 ± 0.03°
γ	90°
Cell volume	1003.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.1376
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	0.885
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
176729 (current)	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.	1508841.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508841.cif
73994	2013-02-21	cif/ Adding structures of 1508841 via cif-deposit CGI script.	1508841.cif