Crystallography Open Database

Information card for entry 1551706

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Structure parameters

Formula	C17 H12 N2 O
Calculated formula	C17 H12 N2 O
SMILES	o1c2c(nc1/C(=C/c1ccccc1)C#N)cc(cc2)C
Title of publication	Synthesis and Crystal Structure of a Benzoxazole Derivative: (E)-2-(6-Methylbenzoxazol-2-yl)-3-phenylacrylonitrile
Authors of publication	BELHOUCHET, Mohamed; YOUSSEF, Chiraz; BEN AMMAR, Hamed; BEN SALEM, Ridha; MHIRI, Tahar
Journal of publication	X-ray Structure Analysis Online
Year of publication	2012
Journal volume	28
Pages of publication	3
a	11.0508 ± 0.0008 Å
b	12.0159 ± 0.001 Å
c	10.0074 ± 0.0009 Å
α	90°
β	94.761 ± 0.005°
γ	90°
Cell volume	1324.25 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1026
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1718
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551706.cif
216318	2019-06-20	cif/ Adding structures of 1551706 via cif-deposit CGI script.	1551706.cif