Crystallography Open Database

Information card for entry 4025434

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Structure parameters

Formula	C35 H29 N O2
Calculated formula	C35 H29 N O2
SMILES	n1(cc(C(=C=C(C2(CC2)C=O)c2ccccc2)c2ccc(OC)cc2)c2c1cccc2)Cc1ccccc1
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	9.7594 ± 0.001 Å
b	18.7562 ± 0.0019 Å
c	15.1482 ± 0.0016 Å
α	90°
β	103.799 ± 0.002°
γ	90°
Cell volume	2692.8 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1133
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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