Crystallography Open Database

Information card for entry 2311954

2311953 << 2311954 >> 2311955

Preview

Coordinates	2311954.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(<i>E</i>)-1-(1-Benzyl-1<i>H</i>-indol-3-yl)-3-(2-bromophenyl)-2-cyanoprop-1-en-1-yl benzoate
Formula	C32 H23 Br N2 O2
Calculated formula	C32 H23 Br N2 O2
SMILES	C(=C(\Cc1c(Br)cccc1)C#N)(\OC(=O)c1ccccc1)c1cn(c2c1cccc2)Cc1ccccc1
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	14.886 ± 0.004 Å
b	8.129 ± 0.003 Å
c	21.432 ± 0.006 Å
α	90°
β	104.638 ± 0.012°
γ	90°
Cell volume	2509.3 ± 1.4 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	2311954.cif