Crystallography Open Database

Information card for entry 1505669

Preview

Coordinates	1505669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 F8 N2 O7 S
Calculated formula	C18 H12 F8 N2 O7 S
SMILES	OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.COc1c(F)c(F)cc2c1N(C1CC1)C1=C(C2=O)C(=O)NS1
Title of publication	Practical Synthesis and Molecular Structure of a Potent Broad-Spectrum Antibacterial Isothiazoloquinolone
Authors of publication	Hashimoto, Akihiro; Pais, Godwin C. G.; Wang, Qiuping; Lucien, Edlaine; Incarvito, Christopher D.; Deshpande, Milind; Bradbury, Barton J.; Wiles, Jason A.
Journal of publication	Organic Process Research & Development
Year of publication	2007
Journal volume	11
Journal issue	3
Pages of publication	389
a	8.6649 ± 0.0017 Å
b	9.1625 ± 0.0018 Å
c	14.151 ± 0.003 Å
α	79.77 ± 0.03°
β	74.02 ± 0.03°
γ	74.16 ± 0.03°
Cell volume	1032.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0811
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1742
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.262
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1505669.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1505669.cif
46746	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 1505668, 1505669, 1505670, 1505671 via cif-deposit CGI script.	1505669.cif