Crystallography Open Database

Information card for entry 1547308

Preview

Coordinates	1547308.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	pefloxacinium 2-thiobarbiturate
Formula	C21 H24 F N5 O5 S
Calculated formula	C21 H24 F N5 O5 S
SMILES	S=C1NC(=O)C=C([O-])N1.Fc1cc2c(N(C=C(C2=O)C(=O)O)CC)cc1N1CC[NH+](CC1)C
Title of publication	Thiobarbiturate and barbiturate salts of pefloxacin drug: Growth, structure, thermal stability and IR-spectra
Authors of publication	N.N. Golovnev; M.S. Molokeev; M.K. Lesnikov; I.V. Sterkhova; V.V. Atuchin
Journal of publication	Journal of Molecular Structure
Year of publication	2017
Journal volume	1149
Journal issue	0
Pages of publication	367 - 372
a	12.0768 ± 0.0009 Å
b	14.712 ± 0.0011 Å
c	12.2222 ± 0.0009 Å
α	90°
β	95.109 ± 0.003°
γ	90°
Cell volume	2162.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0725
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1116
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
201173 (current)	2017-09-22	cif/ Adding structures of 1547308 via cif-deposit CGI script.	1547308.cif