Crystallography Open Database

Information card for entry 1502643

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Structure parameters

Formula	C12 H16 N2 O
Calculated formula	C12 H16 N2 O
SMILES	O=C1NC(Nc2c1cccc2)(C(C)C)C
Title of publication	Facile Method for the Combinatorial Synthesis of 2,2-Disubstituted Quinazolin-4(1H)-one Derivatives Catalyzed by Iodine in Ionic Liquids
Authors of publication	Wang, Xiang-Shan; Yang, Ke; Zhou, Jie; Tu, Shu-Jiang
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2010
Journal volume	12
Journal issue	4
Pages of publication	417 - 421
a	9.7976 ± 0.0014 Å
b	11.3938 ± 0.0017 Å
c	11.8365 ± 0.0019 Å
α	90°
β	120.442 ± 0.008°
γ	90°
Cell volume	1139.2 ± 0.3 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	0.1619
Residual factor for significantly intense reflections	0.1253
Weighted residual factors for significantly intense reflections	0.327
Weighted residual factors for all reflections included in the refinement	0.3563
Goodness-of-fit parameter for all reflections included in the refinement	1.197
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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