Crystallography Open Database

Information card for entry 2022694

2022693 << 2022694 >> 2022695

Preview

Coordinates	2022694.cif
Original IUCr paper	HTML

Structure parameters

Common name	Danofloxacin dihydrate
Chemical name	(1<i>S</i>,4<i>S</i>)-5-(3-Carboxylato-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinolin-7-yl)-2-methyl-2,5-diazabicyclo[2.2.1]heptan-2-ium dihydrate
Formula	C19 H24 F N3 O5
Calculated formula	C19 H24 F N3 O5
SMILES	N1(C=C(C(=O)c2cc(c(cc12)N1[C@H]2C[C@@H](C1)[NH+](C2)C)F)C(=O)[O-])C1CC1.O.O
Title of publication	Zwitterionic <i>versus</i> neutral molecules of fluoroquinolones: crystal structure of danofloxacin dihydrate
Authors of publication	Felczak, Aleksandra; Kalinowska-Lis, Urszula; Kusz, Joachim; Checińska, Lilianna
Journal of publication	Acta Crystallographica Section C
Year of publication	2022
Journal volume	78
Journal issue	12
a	7.1815 ± 0.0002 Å
b	10.684 ± 0.0003 Å
c	23.5104 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1803.89 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1251
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
279170 (current)	2022-11-10	cif/ hkl/ Adding structures of 2022693, 2022694 via cif-deposit CGI script.	2022694.cif