Crystallography Open Database

Information card for entry 2311951

2311950 << 2311951 >> 2311952

Preview

Coordinates	2311951.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(2<i>RS</i>)-2-(2-Bromobenzyl)-3-(1-methyl-1<i>H</i>-indol-3-yl)-\ 3-oxopropanenitrile
Formula	C19 H15 Br N2 O
Calculated formula	C19 H15 Br N2 O
SMILES	N#CC(C(=O)c1cn(c2c1cccc2)C)Cc1c(Br)cccc1
Title of publication	Design, synthesis and crystallographic study of novel indole-based cyano derivatives as key building blocks for heteropolycyclic compounds of major complexity.
Authors of publication	García, Andrés C; Abonía, Rodrigo; Jaramillo-Gómez, Luz M; Cobo, Justo; Glidewell, Christopher
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1040 - 1049
a	13.728 ± 0.006 Å
b	14.901 ± 0.006 Å
c	15.507 ± 0.006 Å
α	90°
β	92.165 ± 0.019°
γ	90°
Cell volume	3170 ± 2 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	0.0612
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
246184 (current)	2019-12-26	cif/ Adding structures of 2311950, 2311951, 2311952, 2311953, 2311954, 2311955 via cif-deposit CGI script.	2311951.cif