Crystallography Open Database

Information card for entry 4036989

Preview

Coordinates	4036989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N O2
Calculated formula	C27 H21 N O2
SMILES	n1c(c(C(=O)c2ccccc2)c(c(C(=O)c2ccccc2)c1c1ccccc1)C)C
Title of publication	Metal-Free Synthesis of Fully Substituted Pyridines via Ring Construction Based on the Domino Reactions of Enaminones and Aldehydes.
Authors of publication	Wan, Jie-Ping; Jing, Yanfeng; Hu, Changfeng; Sheng, Shouri
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	15
Pages of publication	6826 - 6831
a	8.3659 ± 0.0017 Å
b	11.415 ± 0.002 Å
c	12.415 ± 0.003 Å
α	110.78 ± 0.03°
β	90.62 ± 0.03°
γ	106.74 ± 0.03°
Cell volume	1053 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1667
Goodness-of-fit parameter for all reflections included in the refinement	1.14
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
235523 (current)	2019-11-23	cif/ Adding structures of 4036989 via cif-deposit CGI script.	4036989.cif