Crystallography Open Database

Information card for entry 1554939

Preview

Coordinates	1554939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3 O2
Calculated formula	C15 H13 N3 O2
SMILES	O(C(=O)c1c(c(c(nc1)N)C#N)c1ccccc1)CC
Title of publication	Synthetic approach to skeletally diverse nitrogen heterocycles from dicyano-2-methylenebut-3-enoates
Authors of publication	Zhang, Xiang; Huang, Qing-Fei; Zou, Wen-Lin; Li, Qing-Zhu; Feng, Xin; Jia, Zhi-Qiang; Liu, Yue; Li, Jun-Long; Wang, Qi-Wei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	19
Pages of publication	3321
a	6.9944 ± 0.0003 Å
b	7.8586 ± 0.0004 Å
c	26.1858 ± 0.0011 Å
α	85.696 ± 0.004°
β	89.837 ± 0.004°
γ	79.658 ± 0.004°
Cell volume	1411.87 ± 0.11 Å³
Cell temperature	296.9 ± 0.6 K
Ambient diffraction temperature	296.9 ± 0.6 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	0.0788
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1941
Weighted residual factors for all reflections included in the refinement	0.2078
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
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
273808 (current)	2022-03-18	cif/1: Fixing Z values and formulae	1554939.cif
238224	2019-11-24	cif/ Adding structures of 1554938, 1554939 via cif-deposit CGI script.	1554939.cif