Crystallography Open Database

Information card for entry 4513740

Preview

Coordinates	4513740.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br N2 O2
Calculated formula	C18 H15 Br N2 O2
SMILES	Brc1cc2c(N(C[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)C)cc1.Brc1cc2c(N(C[C@H]3[C@@H]2C(=O)N(C3=O)c2ccccc2)C)cc1
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	10.221 ± 0.0009 Å
b	6.258 ± 0.001 Å
c	24.249 ± 0.002 Å
α	90°
β	97.531 ± 0.001°
γ	90°
Cell volume	1537.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7108 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.	4513740.cif
171779	2016-01-01	cif/ Adding structures of 4513740 via cif-deposit CGI script.	4513740.cif