Crystallography Open Database

Information card for entry 2008536

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Structure parameters

Chemical name	N-phenylamide of 2-cyano-5-phenylpent-2-en-4-ynoic acid
Formula	C18 H12 N2 O
Calculated formula	C18 H12 N2 O
SMILES	N#C\C(=C/C#Cc1ccccc1)C(=O)Nc1ccccc1
Title of publication	The <i>N</i>-phenylamide of 2-cyano-5-phenylpent-2-en-4-ynoic acid
Authors of publication	Borbulevych, Oleg Ya.; Golding, Igor R.; Kharitonkin, Andrey B.; Shishkin, Oleg V.; Gololobov, Yuriy G.
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	6
Pages of publication	1019 - 1020
a	11.662 ± 0.005 Å
b	14.323 ± 0.007 Å
c	8.7 ± 0.004 Å
α	90 ± 0.03°
β	94.57 ± 0.04°
γ	90 ± 0.03°
Cell volume	1448.6 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1255
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for all reflections	0.1521
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections	0.86
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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