Crystallography Open Database

Information card for entry 4513738

Preview

Coordinates	4513738.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3
Calculated formula	C21 H21 N3
SMILES	N1(c2c(cc(cc2)C(C)C)C(C(C1)c1ccccc1)(C#N)C#N)C
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	7.784 ± 0.005 Å
b	10.507 ± 0.003 Å
c	11.117 ± 0.003 Å
α	106.154 ± 0.005°
β	96.466 ± 0.008°
γ	97.82 ± 0.02°
Cell volume	854.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.7109 Å
Diffraction radiation type	Synchrotron
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.	4513738.cif
171777	2016-01-01	cif/ Adding structures of 4513738 via cif-deposit CGI script.	4513738.cif