Crystallography Open Database

Information card for entry 2006535

2006534 << 2006535 >> 2006536

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Structure parameters

Chemical name	2-(2-Benzoxazolyl)-3-(5-diethylamino-2-furyl)propenenitrile
Formula	C18 H17 N3 O2
Calculated formula	C18 H17 N3 O2
SMILES	o1c(nc2ccccc12)/C(=C/c1oc(N(CC)CC)cc1)C#N
Title of publication	2-(1,3-Benzoxazol-2-yl)-3-(5-diethylamino-2-furyl)propenenitrile
Authors of publication	Ján Lokaj; Viktor Kettmann; Jarmila Štetinová; Rudolf Kada; Viktor Vrábel
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	9
Pages of publication	1358 - 1359
a	6.527 ± 0.001 Å
b	17.257 ± 0.003 Å
c	13.99 ± 0.003 Å
α	90°
β	93.58 ± 0.03°
γ	90°
Cell volume	1572.7 ± 0.5 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	0.102
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for all reflections	0.2109
Weighted residual factors for significantly intense reflections	0.1404
Goodness-of-fit parameter for all reflections	0.901
Goodness-of-fit parameter for significantly intense reflections	1.309
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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