Crystallography Open Database

Information card for entry 4021767

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Structure parameters

Formula	C16 H15 N
Calculated formula	C16 H15 N
SMILES	[nH]1c2cc(ccc2c(c1c1ccccc1)C)C
Title of publication	Zn(OTf)~2~-Catalyzed Cyclization of Proparyl Alcohols with Anilines, Phenols, and Amides for Synthesis of Indoles, Benzofurans, and Oxazoles through Different Annulation Mechanisms
Authors of publication	Manyam Praveen Kumar; Rai-Shung Liu
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	4951 - 4955
a	6.5552 ± 0.0001 Å
b	7.6732 ± 0.0001 Å
c	12.5769 ± 0.0002 Å
α	90°
β	98.603 ± 0.001°
γ	90°
Cell volume	625.492 ± 0.016 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1136
Goodness-of-fit parameter for all reflections included in the refinement	0.99
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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