Crystallography Open Database

Information card for entry 2022693

2022692 << 2022693 >> 2022694

Preview

Coordinates	2022693.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	7.1687 ± 0.0004 Å
b	10.6689 ± 0.0007 Å
c	23.4887 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1796.47 ± 0.19 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	0.0539
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation probe	x-ray
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
279170 (current)	2022-11-10	cif/ hkl/ Adding structures of 2022693, 2022694 via cif-deposit CGI script.	2022693.cif