Crystallography Open Database

Information card for entry 7247908

Preview

Coordinates	7247908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H40 Br F N4 O9
Calculated formula	C28 H40 Br F N4 O9
SMILES	Brc1cc(F)c(Nc2ncnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc23)cc1.O=C(O)CCCCC(=O)[O-].O.O.O
Title of publication	Novel molecular adducts of an anti-cancer drug vandetanib with enhanced solubility
Authors of publication	Bandaru, Ravi Kumar; Giri, Lopamudra; Krishna, Gamidi Rama; Dandela, Rambabu
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	3
Pages of publication	248 - 260
a	8.913 ± 0.001 Å
b	12.55 ± 0.001 Å
c	14.54 ± 0.001 Å
α	100.34 ± 0.01°
β	96.88 ± 0.01°
γ	91.489 ± 0.001°
Cell volume	1586.6 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0758
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
289455 (current)	2024-02-04	cif/ Updating files of 7247904, 7247905, 7247906, 7247907, 7247908, 7247909 Original log message: Adding full bibliography for 7247904--7247909.cif.	7247908.cif
288514	2023-12-23	cif/ Adding structures of 7247904, 7247905, 7247906, 7247907, 7247908, 7247909 via cif-deposit CGI script.	7247908.cif