Crystallography Open Database

Information card for entry 1503717

Preview

Coordinates	1503717.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 F3 N3 O2 S
Calculated formula	C17 H16 F3 N3 O2 S
SMILES	s1c(nc(c1)C)c1c(cc([n+]2cc[nH]c2C)cc1)C.C(=O)([O-])C(F)(F)F
Title of publication	Synthesis and biological evaluation of a 5-6-5 imidazole-phenyl-thiazole based alpha-helix mimetic.
Authors of publication	Cummings, Christopher G.; Ross, Nathan T.; Katt, William P.; Hamilton, Andrew D.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	1
Pages of publication	25 - 28
a	11.159 ± 0.002 Å
b	15.012 ± 0.003 Å
c	11.545 ± 0.002 Å
α	90°
β	117.21 ± 0.03°
γ	90°
Cell volume	1720 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1302
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503717.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503717.cif
39016	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503717 via cif-deposit CGI script.	1503717.cif