Crystallography Open Database

Information card for entry 4507623

Preview

Coordinates	4507623.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 F N3 O7
Calculated formula	C23 H26 F N3 O7
SMILES	c1(c(=O)c2cc(c(cc2n(c1)C1CC1)N1CC[NH+](CC1)CC)F)C(=O)O.C(=O)(/C=C\C(=O)[O-])O
Title of publication	Structural Landscape of Pure Enrofloxacin and Its Novel Salts: Enhanced Solubility for Better Pharmaceutical Applicability
Authors of publication	Karanam, Maheswararao; Choudhury, Angshuman Roy
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	4
Pages of publication	1626
a	7.0956 ± 0.0007 Å
b	12.4527 ± 0.0012 Å
c	13.072 ± 0.0015 Å
α	87.337 ± 0.007°
β	75.913 ± 0.007°
γ	84.671 ± 0.007°
Cell volume	1115.1 ± 0.2 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1892
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1918
Goodness-of-fit parameter for all reflections included in the refinement	0.935
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
179612 (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 4/50/76.	4507623.cif
106542	2014-03-15	cod/ (saulius@kolibris) Manually fixing _diffrn_radiation_probe for 13 COD CIFs.	4507623.cif
85590	2013-05-07	cif/ Adding structures of 4507623 via cif-deposit CGI script.	4507623.cif