Crystallography Open Database

Information card for entry 4503266

Preview

Coordinates	4503266.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sparfloxamine trihydrate
Formula	C19 H28 F2 N4 O6
Calculated formula	C19 H28 F2 N4 O6
SMILES	Fc1c(c(F)c2n(C3CC3)cc(c(=O)c2c1N)C(=O)[O-])N1C[C@@H]([NH2+][C@@H](C1)C)C.O.O.O
Title of publication	Concomitant Hydrate Polymorphism in the Precipitation of Sparfloxacin from Aqueous Solution
Authors of publication	Llinàs, Antonio; Burley, Jonathan C.; Prior, Timothy J.; Glen, Robert C.; Goodman, Jonathan M.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	114
a	9.125 ± 0.0013 Å
b	10.301 ± 0.0015 Å
c	11.889 ± 0.0017 Å
α	90°
β	109.207 ± 0.002°
γ	90°
Cell volume	1055.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1511
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	0.6904 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179563 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32.	4503266.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503266.cif
41452	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503266, 4503267 via cif-deposit CGI script.	4503266.cif