Crystallography Open Database

Information card for entry 7119123

7119122 << 7119123 >> 7119124

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Coordinates	7119123.cif
External links	PubChem

Structure parameters

Common name	Furosemide
Formula	C12 H11 Cl N2 O5 S
Calculated formula	C12 H11 Cl N2 O5 S
SMILES	Clc1cc(NCc2occc2)c(cc1S(=O)(=O)N)C(=O)O
Title of publication	Furosemide's one little hydrogen atom: NMR crystallography structure verification of powdered molecular organics
Authors of publication	Cory M. Widdifield; Harry Robson; Paul Hodgkinson
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6685
a	9.5347 ± 0.0005 Å
b	10.4694 ± 0.0006 Å
c	15.6057 ± 0.0009 Å
α	92.938 ± 0.005°
β	107.085 ± 0.005°
γ	116.622 ± 0.006°
Cell volume	1300.34 ± 0.16 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.1193
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119123.cif
185754	2016-08-11	cif/ Adding structures of 7119123 via cif-deposit CGI script.	7119123.cif