Crystallography Open Database

Information card for entry 1548353

Preview

Coordinates	1548353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Cl N5 O6 S
Calculated formula	C16 H16 Cl N5 O6 S
SMILES	S(=O)(=O)(c1cc(C(=O)[O-])c(NCc2occc2)cc1Cl)N.[nH+]1c(=O)[nH]ccc1N
Title of publication	Novel furosemide cocrystals and selection of high solubility drug forms
Authors of publication	N. Rajesh Goud; Swarupa Gangavaram; Kuthuru Suresh; Sharmistha Pal; Sulur G. Manjunatha; Sudhir Nambiar; Ashwini Nangia
Journal of publication	Journal of Pharmaceutical Sciences
Year of publication	2012
Journal volume	101
Pages of publication	664 - 680
a	7.909 ± 0.004 Å
b	9.467 ± 0.005 Å
c	12.484 ± 0.007 Å
α	100.151 ± 0.008°
β	95.95 ± 0.008°
γ	97.644 ± 0.009°
Cell volume	904.2 ± 0.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.107
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
203865 (current)	2017-12-01	cif/ Adding structures of 1548353 via cif-deposit CGI script.	1548353.cif