Crystallography Open Database

Information card for entry 4027606

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Structure parameters

Formula	C29 H21 N
Calculated formula	C29 H21 N
SMILES	c12ccccc1c1c(c(c3c(c1n2C)cccc3)c1ccccc1)c1ccccc1
Title of publication	Palladium(II)-Catalyzed Tandem Cyclization/C-H Functionalization of Alkynes for the Synthesis of Functionalized Indoles
Authors of publication	Xiao-Feng Xia; Ning Wang; Lu-Lu Zhang; Xian-Rong Song; Xue-Yuan Liu; Yong-Min Liang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9163 - 9170
a	9.689 ± 0.006 Å
b	10.771 ± 0.007 Å
c	10.909 ± 0.007 Å
α	83.523 ± 0.006°
β	72.003 ± 0.006°
γ	72.64 ± 0.006°
Cell volume	1033.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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