Crystallography Open Database

Information card for entry 4036977

Preview

Coordinates	4036977.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-{[(1Z)-3-Oxobut-1-en-1-yl]amino}benzoate
Formula	C13 H15 N O3
Calculated formula	C13 H15 N O3
SMILES	O=C(/C=C\Nc1ccc(cc1)C(=O)OCC)C
Title of publication	Conjugate Addition of 3-Buytn-2-one to Anilines in Ethanol: Alkene Geometric Insights through In Situ FTIR Monitoring.
Authors of publication	Chisholm, David R.; Valentine, Roy; Pohl, Ehmke; Whiting, Andrew
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7557 - 7565
a	15.2021 ± 0.0011 Å
b	5.4894 ± 0.0004 Å
c	15.9041 ± 0.0012 Å
α	90°
β	113.345 ± 0.001°
γ	90°
Cell volume	1218.55 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0402
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
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
235502 (current)	2019-11-23	cif/ Adding structures of 4036977 via cif-deposit CGI script.	4036977.cif