Crystallography Open Database

Information card for entry 2311953

2311952 << 2311953 >> 2311954

Preview

Coordinates	2311953.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-1-(1-Acetyl-1<i>H</i>-indol-3-yl)-3-(2-bromophenyl)-2-cyanoprop-1-en-1-yl acetate
Formula	C22 H17 Br N2 O3
Calculated formula	C22 H17 Br N2 O3
SMILES	C(=C(Cc1c(Br)cccc1)\C#N)(OC(=O)C)\c1cn(c2c1cccc2)C(=O)C
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	19.406 ± 0.009 Å
b	8.773 ± 0.004 Å
c	23.028 ± 0.009 Å
α	90°
β	103.318 ± 0.015°
γ	90°
Cell volume	3815 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	2311953.cif