Crystallography Open Database

Information card for entry 4033353

Preview

Coordinates	4033353.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-Iodo-4,4,8-trimethyl-1,2,3,4-tetrahydroquinoline
Formula	C12 H16 I N
Calculated formula	C12 H16 I N
SMILES	Ic1cc2c(NCCC2(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	18.006 ± 0.0008 Å
b	9.8997 ± 0.0004 Å
c	13.7872 ± 0.0006 Å
α	90°
β	107.361 ± 0.002°
γ	90°
Cell volume	2345.66 ± 0.18 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	0.0374
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.0632
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
205250 (current)	2018-01-16	cif/ Adding structures of 4033353 via cif-deposit CGI script.	4033353.cif