Crystallography Open Database

Information card for entry 4025433

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Structure parameters

Formula	C34 H27 N O
Calculated formula	C34 H27 N O
SMILES	O=CC1(C(=C=C(c2cn(c3c2cccc3)Cc2ccccc2)c2ccccc2)c2ccccc2)CC1
Title of publication	Gold-Catalyzed Intramolecular Indole/Alkyne Cyclization Cascades through a Heterolytic Fragmentation: 1,5-Indole Migration and Allenylation
Authors of publication	Guijie Li; Yuanhong Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	3526 - 3528
a	9.6175 ± 0.001 Å
b	12.5672 ± 0.0012 Å
c	12.7864 ± 0.0014 Å
α	105.959 ± 0.002°
β	106.957 ± 0.002°
γ	109.062 ± 0.002°
Cell volume	1274.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1554
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1784
Goodness-of-fit parameter for all reflections included in the refinement	0.865
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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