Crystallography Open Database

Information card for entry 4033352

Preview

Coordinates	4033352.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Iodo-4,4,8-trimethyl-1,2,3,4-tetrahydroquinolin-2-one
Formula	C12 H14 I N O
Calculated formula	C12 H14 I N O
SMILES	Ic1cc2c(NC(=O)CC2(C)C)c(c1)C
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	10.5231 ± 0.0009 Å
b	12.4625 ± 0.0011 Å
c	9.6181 ± 0.0008 Å
α	90°
β	107.523 ± 0.002°
γ	90°
Cell volume	1202.83 ± 0.18 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	0.057
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
205249 (current)	2018-01-16	cif/ Adding structures of 4033352 via cif-deposit CGI script.	4033352.cif