Crystallography Open Database

Information card for entry 1554938

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Structure parameters

Formula	C20 H21 N3 O4
Calculated formula	C20 H21 N3 O4
SMILES	O(C(=O)N1C(C(=C(C#N)C#N)c2ccccc2)(C(=O)OCC)C1)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	21.7832 ± 0.0003 Å
b	21.7832 ± 0.0003 Å
c	8.49552 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	4031.19 ± 0.11 Å³
Cell temperature	297.8 ± 0.2 K
Ambient diffraction temperature	297.8 ± 0.2 K
Number of distinct elements	4
Space group number	106
Hermann-Mauguin space group symbol	P 42 b c
Hall space group symbol	P 4c -2ab
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.151
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554938.cif
238224	2019-11-24	cif/ Adding structures of 1554938, 1554939 via cif-deposit CGI script.	1554938.cif