Crystallography Open Database

Information card for entry 7218829

Preview

Coordinates	7218829.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(1-(1H-Indol-3-yl)ethyl)phenol
Formula	C16 H16 N O1.5
Calculated formula	C16 H16 N O1.5
SMILES	c1c(c2c(cccc2)[nH]1)[C@@H](c1c(cccc1)O)C.O
Title of publication	Brønsted Acid-Catalyzed Hydroarylation of Activated Olefins
Authors of publication	Fleischer, Ivana; Pospech, Jola
Journal of publication	RSC Adv.
Year of publication	2014
a	18.2584 ± 0.0003 Å
b	5.6362 ± 0.0001 Å
c	12.3333 ± 0.0002 Å
α	90°
β	95.487 ± 0.001°
γ	90°
Cell volume	1263.38 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.023
Residual factor for significantly intense reflections	0.0229
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0635
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218829.cif
127561	2014-11-20	cif/ Adding structures of 7218829 via cif-deposit CGI script.	7218829.cif