Crystallography Open Database

Information card for entry 7218158

Preview

Coordinates	7218158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Cl N4 O6 S
Calculated formula	C23 H23 Cl N4 O6 S
SMILES	n1ccc(c2ccncc2)cc1.S(=O)(=O)(N)c1c(cc(NCc2occc2)c(c1)C(=O)O)Cl.OC
Title of publication	A robust two-dimensional hydrogen-bonded network for the predictable assembly of ternary co-crystals of furosemide
Authors of publication	Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	43
Pages of publication	9979
a	7.3552 ± 0.0009 Å
b	9.3457 ± 0.0011 Å
c	18.124 ± 0.002 Å
α	80.525 ± 0.006°
β	82.376 ± 0.006°
γ	75.758 ± 0.006°
Cell volume	1185.5 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0604
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for all reflections	0.0601
Weighted residual factors for significantly intense reflections	0.0447
Weighted residual factors for all reflections included in the refinement	0.0447
Goodness-of-fit parameter for all reflections included in the refinement	1.0771
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7218158.cif
126367	2014-11-06	cif/ Updating files of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 Original log message: Adding full bibliography for 7218156--7218161.cif.	7218158.cif
124026	2014-09-20	cif/ Adding structures of 7218156, 7218157, 7218158, 7218159, 7218160, 7218161 via cif-deposit CGI script.	7218158.cif