Crystallography Open Database

Information card for entry 4033357

Preview

Coordinates	4033357.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Iodo-4,4-dimethyl-1,2,3,4-tetrahydroquinolin-2-one
Formula	C11 H12 I N O
Calculated formula	C11 H12 I N O
SMILES	Ic1cc2c(NC(=O)CC2(C)C)cc1
Title of publication	Practical synthetic strategies towards lipophilic 6-iodotetrahydroquinolines and -dihydroquinolines
Authors of publication	David R Chisholm; Garr-Layy Zhou; Ehmke Pohl; Roy Valentine; Andrew Whiting
Journal of publication	Beilstein Journal of Organic Chemistry
Year of publication	2016
Journal volume	12
Pages of publication	1851 - 1862
a	18.723 ± 0.0004 Å
b	8.16224 ± 0.0001 Å
c	17.8772 ± 0.0004 Å
α	90°
β	126.024 ± 0.003°
γ	90°
Cell volume	2209.58 ± 0.11 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.047
Weighted residual factors for all reflections included in the refinement	0.0486
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
205254 (current)	2018-01-16	cif/ Adding structures of 4033357 via cif-deposit CGI script.	4033357.cif