Crystallography Open Database

Information card for entry 4029603

Preview

Coordinates	4029603.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 N3
Calculated formula	C14 H9 N3
SMILES	c12ccccc1nc1ncc3ccccc3n21
Title of publication	CuI-Catalyzed C-N Bond Formation and Cleavage for the Synthesis of Benzimidazo[1,2-a]quinazoline Derivatives.
Authors of publication	Li, Chao; Zhang, Wen-Ting; Wang, Xiang-Shan
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	12
Pages of publication	5847 - 5851
a	10.7584 ± 0.0003 Å
b	41.2284 ± 0.0011 Å
c	9.1427 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4055.26 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0688
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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