Crystallography Open Database

Information card for entry 7151212

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Structure parameters

Formula	C20 H18 N2 O2
Calculated formula	C20 H18 N2 O2
SMILES	O=C(OC)C1C(=NC(=Nc2c1cccc2)/C=C/c1ccccc1)C
Title of publication	1,3-Dipolar character of 2-vinyl quinazoline 3-oxides; first and second generation cycloaddition products.
Authors of publication	Heaney, Frances; Lawless, Elaine; Mahon, Mary; McArdle, Patrick; Cunningham, Desmond
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	12
Pages of publication	2408 - 2416
a	7.492 ± 0.0001 Å
b	9.045 ± 0.0002 Å
c	13.563 ± 0.0004 Å
α	73.159 ± 0.001°
β	73.945 ± 0.001°
γ	70.568 ± 0.001°
Cell volume	812.88 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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