Crystallography Open Database

Information card for entry 1563712

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Coordinates	1563712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 Cl N7 O7 S
Calculated formula	C26 H34 Cl N7 O7 S
SMILES	Clc1c(NC(=O)c2sc(Nc3nc(nc(N4CC[NH+](CCO)CC4)c3)C)nc2)c(ccc1)C.[O-]C(=O)CCC(=O)O.O
Title of publication	Insight into the Formation of Heteromolecular Hydrogen Bonds between Dasatinib and GRAS Molecules
Authors of publication	Mondal, Pradip Kumar; Mirmehrabi, Mahmoud; Rohani, Sohrab
Journal of publication	Organic Process Research & Development
Year of publication	2021
a	9.5141 ± 0.0005 Å
b	30.3107 ± 0.0017 Å
c	11.2831 ± 0.0006 Å
α	90°
β	114.793 ± 0.003°
γ	90°
Cell volume	2953.9 ± 0.3 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0986
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.165
Weighted residual factors for all reflections included in the refinement	0.187
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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