Crystallography Open Database

Information card for entry 2311955

2311954 << 2311955 >> 2311956

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Structure parameters

Chemical name	2-Benzoyl-3-(2-bromophenyl)acrylonitrile
Formula	C16 H10 Br N O
Calculated formula	C16 H10 Br N O
SMILES	C(#N)C(=C\c1c(Br)cccc1)/C(=O)c1ccccc1
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	10.986 ± 0.004 Å
b	8.977 ± 0.004 Å
c	13.209 ± 0.005 Å
α	90°
β	97.14 ± 0.017°
γ	90°
Cell volume	1292.6 ± 0.9 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	0.0254
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311955.cif
246184	2019-12-26	cif/ Adding structures of 2311950, 2311951, 2311952, 2311953, 2311954, 2311955 via cif-deposit CGI script.	2311955.cif