Crystallography Open Database

Information card for entry 7241012

Preview

Coordinates	7241012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H17 N O
Calculated formula	C26 H17 N O
SMILES	c1(c2c(c(c(c(c2)c2ccccc2)C=O)c2ccccc2)C#N)ccccc1
Title of publication	Direct access to multi-functionalized benzenes via [4 + 2] annulation of α-cyano-β-methylenones and α,β-unsaturated aldehydes
Authors of publication	Jia, Qianfa; Lan, Yunfei; Ye, Xin; Lin, Yinhe; Ren, Qiao
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	49
Pages of publication	29171 - 29174
a	12.10003 ± 0.00014 Å
b	12.07847 ± 0.00016 Å
c	26.6169 ± 0.0003 Å
α	90°
β	94.3409 ± 0.001°
γ	90°
Cell volume	3878.9 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for significantly intense reflections	0.1669
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258122 (current)	2020-10-06	cif/ Updating files of 7241012 Original log message: Adding full bibliography for 7241012.cif.	7241012.cif
255171	2020-08-07	cif/ Adding structures of 7241012 via cif-deposit CGI script.	7241012.cif