Crystallography Open Database

Information card for entry 7247904

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Coordinates	7247904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Br F N4 O2
Calculated formula	C22 H24 Br F N4 O2
SMILES	Brc1cc(F)c(Nc2ncnc3c2cc(OC)c(OCC2CCN(CC2)C)c3)cc1
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	24.217 ± 0.003 Å
b	42.642 ± 0.004 Å
c	8.474 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	8750.8 ± 1.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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