Crystallography Open Database

Information card for entry 7155952

Preview

Coordinates	7155952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N4 O
Calculated formula	C29 H27 N4 O
SMILES	n1(c2c3c(nccc3)c(NC(=O)C34CC5CC(C3)CC(C4)C5)cc2)nc(cc1)c1ccccc1
Title of publication	Visible- Light-Promoted Selective C‒H Amination of Heteroarenes with Heteroaromatic Amines under Metal-Free Conditions
Authors of publication	Subbarayappa, Adimurthy; Samanta, Supravat; Ravi, Chitrakar; Sadu, Nageswararao; Joshi, Abhisek
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.6623 ± 0.0018 Å
b	15.496 ± 0.003 Å
c	16.311 ± 0.003 Å
α	83.237 ± 0.003°
β	82.104 ± 0.003°
γ	76.194 ± 0.003°
Cell volume	2340 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2181
Weighted residual factors for all reflections included in the refinement	0.2342
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
206489 (current)	2018-02-18	cif/7 Fixing some Z values and formulae	7155952.cif
202399	2017-10-28	cif/ Adding structures of 7155952 via cif-deposit CGI script.	7155952.cif