Crystallography Open Database

Information card for entry 4033355

Preview

Coordinates	4033355.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4-Dimethyl-1-(propan-2-yl)-6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroquinoline
Formula	C20 H32 B N O2
Calculated formula	C20 H32 B N O2
SMILES	O1C(C)(C)C(OB1c1cc2c(N(C(C)C)CCC2(C)C)cc1)(C)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	12.0435 ± 0.0006 Å
b	11.5154 ± 0.0006 Å
c	28.6939 ± 0.0014 Å
α	90°
β	96.039 ± 0.002°
γ	90°
Cell volume	3957.4 ± 0.3 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	0.0919
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
205252 (current)	2018-01-16	cif/ Adding structures of 4033355 via cif-deposit CGI script.	4033355.cif