Crystallography Open Database

Information card for entry 7229284

Preview

Coordinates	7229284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 N
Calculated formula	C25 H17 N
SMILES	C(#N)/C=C(c1ccccc1)\C(=C\c1ccccc1)C#Cc1ccccc1
Title of publication	Synthesis of functionalized unsymmetrical 1,3-butadiene-3-yne derivatives from β-halo styrene derivatives and their application in the synthesis of trisubstituted pyridines
Authors of publication	Bandi, Vijayalakshmi; Kavala, Veerababurao; Hsu, Che-Hao; Konala, Ashok; Villuri, Bharath Kumar; Kotipalli, Trimurtulu; Kuo, Chun-Wei; Yao, Ching-Fa
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	74
Pages of publication	46704
a	9.2568 ± 0.0004 Å
b	10.0256 ± 0.0004 Å
c	11.047 ± 0.0005 Å
α	88.389 ± 0.003°
β	88.878 ± 0.002°
γ	66.498 ± 0.002°
Cell volume	939.76 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
201693 (current)	2017-10-05	cif/ Adding structures of 7229284, 7229285, 7229286, 7229287, 7229288 via cif-deposit CGI script.	7229284.cif