Crystallography Open Database

Information card for entry 4033356

Preview

Coordinates	4033356.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)-1,4-dihydroquinoline
Formula	C20 H30 B N O2
Calculated formula	C20 H30 B N O2
SMILES	O1C(C)(C)C(OB1c1cc2c(N(C(C)C)C=CC2(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	12.2051 ± 0.0005 Å
b	11.3054 ± 0.0005 Å
c	28.6657 ± 0.0012 Å
α	90°
β	95.011 ± 0.002°
γ	90°
Cell volume	3940.3 ± 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	0.089
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.125
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
205253 (current)	2018-01-16	cif/ Adding structures of 4033356 via cif-deposit CGI script.	4033356.cif