Crystallography Open Database

Information card for entry 7247326

Preview

Coordinates	7247326.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H36 F3 N9 O4 S
Calculated formula	C37 H36 F3 N9 O4 S
SMILES	S(=O)(=O)(c1cc(Nc2nc(N(c3ccc4c(c3)nn(c4C)C)C)cc[nH+]2)ccc1C)N.[O-]C(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F.N#CC
Title of publication	Cocrystallization of multi-kinase inhibitor pazopanib with fenamic acids: improving dissolution and inhibiting cell migration
Authors of publication	Rai, Sunil K.; Gunnam, Anilkumar; Roy, Debopriya; Rajput, Raveena; Kulkarni, Kiran; Nangia, Ashwini K.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	39
Pages of publication	5565 - 5574
a	11.0587 ± 0.0004 Å
b	11.8069 ± 0.0005 Å
c	14.601 ± 0.0006 Å
α	78.679 ± 0.001°
β	76.705 ± 0.001°
γ	77.663 ± 0.001°
Cell volume	1790.65 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0688
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1647
Weighted residual factors for all reflections included in the refinement	0.1766
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
287342 (current)	2023-11-06	cif/ Updating files of 7247326, 7247327, 7247328 Original log message: Adding full bibliography for 7247326--7247328.cif.	7247326.cif
286207	2023-09-06	cif/ Adding structures of 7247326, 7247327, 7247328 via cif-deposit CGI script.	7247326.cif