Crystallography Open Database

Information card for entry 7217735

Preview

Coordinates	7217735.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3-(4-Fluorophenyl)-2-(4-(methylsulfonyl)phenyl)-1H-indole
Formula	C21 H16 F N O2 S
Calculated formula	C21 H16 F N O2 S
SMILES	S(=O)(=O)(C)c1ccc(cc1)c1[nH]c2ccccc2c1c1ccc(cc1)F
Title of publication	2,3-Diaryl-substituted Indole based COX-2 Inhibitors as Leads for Imaging Tracer Development
Authors of publication	Laube, Markus; Tondera, Christoph; Sharma, Sai Kiran; Bechmann, Nicole; Pietzsch, Franz Jacob; Pigorsch, Arne; Köckerling, Martin; Wuest, Frank; Pietzsch, Jens; Kniess, Torsten
Journal of publication	RSC Advances
Year of publication	2014
a	17.9195 ± 0.0008 Å
b	5.9807 ± 0.0003 Å
c	16.6142 ± 0.0008 Å
α	90°
β	99.089 ± 0.002°
γ	90°
Cell volume	1758.21 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217735.cif
121937	2014-08-14	cif/ Adding structures of 7217735, 7217736, 7217737, 7217738 via cif-deposit CGI script.	7217735.cif