Crystallography Open Database

Information card for entry 4025245

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Structure parameters

Formula	C23 H17 N O
Calculated formula	C23 H17 N O
SMILES	c1(cc(c2cc(ccc2n1)C)C(=O)c1ccccc1)c1ccccc1
Title of publication	Unexpected Domino Reaction via Pd-Catalyzed Sonogashira Coupling of Benzimidoyl Chlorides with 1,6-Enynes and Cyclization To Synthesize Quinoline Derivatives
Authors of publication	Guo-Lin Gao; Yan-Ning Niu; Ze-Yi Yan; Hong-Li Wang; Gang-Wei Wang; Ali Shaukat; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1305 - 1308
a	28.7675 ± 0.001 Å
b	8.4494 ± 0.0003 Å
c	17.6278 ± 0.0008 Å
α	90°
β	126.142 ± 0.003°
γ	90°
Cell volume	3460.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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