Crystallography Open Database

Information card for entry 4021768

Preview

Structure parameters

Formula	C17 H15 N O
Calculated formula	C17 H15 N O
SMILES	n1c(c(oc1c1ccccc1)c1ccc(cc1)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	7.3484 ± 0.0002 Å
b	10.8617 ± 0.0003 Å
c	17.3118 ± 0.0005 Å
α	79.781 ± 0.001°
β	88.252 ± 0.001°
γ	82.925 ± 0.001°
Cell volume	1349.43 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1492
Residual factor for significantly intense reflections	0.0815
Weighted residual factors for significantly intense reflections	0.241
Weighted residual factors for all reflections included in the refinement	0.2831
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4021768.html