Crystallography Open Database

Information card for entry 1554936

Preview

Coordinates	1554936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O4
Calculated formula	C20 H21 N3 O4
SMILES	O(C(=O)N1C(=C(c2ccccc2)C(C#N)(C1)C#N)C(=O)OCC)C(C)(C)C
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	10.8238 ± 0.0004 Å
b	10.3557 ± 0.0003 Å
c	17.8199 ± 0.0007 Å
α	90°
β	96.908 ± 0.003°
γ	90°
Cell volume	1982.9 ± 0.12 Å³
Cell temperature	295.91 ± 0.1 K
Ambient diffraction temperature	295.91 ± 0.1 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	0.0737
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1697
Weighted residual factors for all reflections included in the refinement	0.18
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
238222 (current)	2019-11-24	cif/ Adding structures of 1554936 via cif-deposit CGI script.	1554936.cif