Crystallography Open Database

Information card for entry 8107210

Preview

Coordinates	8107210.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	ethyl (Z)-3-amino-2-cyano-3-(2-oxo-2H-chromen-3-yl)acrylate
Formula	C15 H12 N2 O4
Calculated formula	C15 H12 N2 O4
SMILES	c12ccccc1cc(c(=O)o2)C(=C(\C(=O)OCC)C#N)\N
Title of publication	Crystal structure of ethyl (Z)-3-amino-2-cyano-3-(2-oxo-2H-chromen-3-yl)acrylate, C15H12N2O4
Authors of publication	Guo, Chun-Mei; Chen, Sha; Chu, Mei-Jun; Wan, Min; Nie, Xu-Liang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	4
Pages of publication	767 - 768
a	5.4588 ± 0.0005 Å
b	29.629 ± 0.003 Å
c	8.1217 ± 0.0008 Å
α	90°
β	93.157 ± 0.001°
γ	90°
Cell volume	1311.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283775 (current)	2023-05-15	cif/ Adding structures of 8107210 via cif-deposit CGI script.	8107210.cif