Crystallography Open Database

Information card for entry 4513746

Preview

Coordinates	4513746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 N2 O2
Calculated formula	C20 H18 N2 O2
SMILES	O=C1N(C(=O)[C@H]2c3c(N4[C@@H](CCC4)[C@@H]12)cccc3)c1ccccc1
Title of publication	Brønsted Acid Cocatalysis in Copper(I)-Photocatalyzed α-Amino C‒H Bond Functionalization
Authors of publication	Nicholls, Thomas P.; Constable, Grace E.; Robertson, Johnathon C.; Gardiner, Michael G.; Bissember, Alex C.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	1
Pages of publication	451
a	11.035 ± 0.0008 Å
b	6.9 ± 0.0005 Å
c	11.373 ± 0.002 Å
α	90°
β	115.012 ± 0.004°
γ	90°
Cell volume	784.75 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0905
Residual factor for significantly intense reflections	0.0776
Weighted residual factors for significantly intense reflections	0.2197
Weighted residual factors for all reflections included in the refinement	0.2324
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.7109 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175758 (current)	2016-02-04	cif/ Updating files of 4513736, 4513737, 4513738, 4513739, 4513740, 4513741, 4513742, 4513743, 4513744, 4513745, 4513746 Original log message: Adding full bibliography for 4513736--4513746.cif.	4513746.cif
171785	2016-01-01	cif/ Adding structures of 4513746 via cif-deposit CGI script.	4513746.cif