Crystallography Open Database

Information card for entry 7245686

Preview

Coordinates	7245686.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 N3
Calculated formula	C14 H13 N3
SMILES	c1ccccc1C1(CC(=C(N)CC1)C#N)C#N
Title of publication	Condensation of acrylonitrile and aryl acetonitrile: construction of α-amino-β-cyano cyclohexene skeletons
Authors of publication	Zhang, Wei; Tang, Chuan-Su; Xiang, Shi-Qun
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	46
Pages of publication	29840 - 29843
a	11.584 ± 0.0004 Å
b	13.3019 ± 0.0004 Å
c	16.7992 ± 0.0005 Å
α	67.011 ± 0.003°
β	80.092 ± 0.003°
γ	77.442 ± 0.003°
Cell volume	2315.01 ± 0.14 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 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	0.0488
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7245686.cif
278638	2022-10-19	cif/ Adding structures of 7245686, 7245687 via cif-deposit CGI script.	7245686.cif