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Information card for entry 7216539
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Coordinates | 7216539.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-6(-Methoxypyridin-3-yl)-5-(4-methylsulfonylphenyl)- pyridine-2-amine. hexanedioic acid |
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Formula | C42 H44 N6 O10 S2 |
Calculated formula | C42 H44 N6 O10 S2 |
SMILES | S(=O)(=O)(c1ccc(c2cc(c3cnc(OC)cc3)c(nc2)N)cc1)C.S(=O)(=O)(c1ccc(c2cc(c3cnc(OC)cc3)c(nc2)N)cc1)C.O=C(O)CCCCC(=O)O |
Title of publication | Alternative solid-state forms of a potent antimalarial aminopyridine: X-ray crystallographic, thermal and solubility aspects |
Authors of publication | Cruickshank, Dyanne L.; Younis, Yassir; Njuguna, Nicholas M.; Ongarora, Dennis S. B.; Chibale, Kelly; Caira, Mino R. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 26 |
Pages of publication | 5781 |
a | 10.4542 ± 0.0007 Å |
b | 10.7365 ± 0.0007 Å |
c | 19.2796 ± 0.0012 Å |
α | 92.407 ± 0.001° |
β | 96.173 ± 0.002° |
γ | 105.247 ± 0.001° |
Cell volume | 2070.1 ± 0.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0918 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.1131 |
Weighted residual factors for all reflections included in the refinement | 0.1332 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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