Crystallography Open Database

Information card for entry 4036976

Preview

Coordinates	4036976.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3Z)-4-[(4-iodo-2-methylphenyl)amino]but-3-en-2-one
Formula	C11 H12 I N O
Calculated formula	C11 H12 I N O
SMILES	Ic1ccc(N/C=C\C(=O)C)c(c1)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	12.096 ± 0.0009 Å
b	11.34 ± 0.0008 Å
c	7.9095 ± 0.0006 Å
α	90°
β	92.061 ± 0.002°
γ	90°
Cell volume	1084.23 ± 0.14 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.0805
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
235500 (current)	2019-11-23	cif/ Adding structures of 4036976 via cif-deposit CGI script.	4036976.cif