Information card for entry 7216542

Structure parameters

• Chemical name: 3-6(-Methoxypyridin-3-yl)-5-(4-methylsulfonylphenyl)- pyridine-2-amine. 2H-1lamda6,2-benzothiazol-1,1,3-trione salt hydrate
• Formula: C25 H26.97 N4 O8.48 S2
• Calculated formula: C25 H22 N4 O8.48 S2
• 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: 13.4221 ± 0.0006 Å
• b: 16.746 ± 0.0008 Å
• c: 25.6251 ± 0.0012 Å
• α: 90°
• β: 99.444 ± 0.001°
• γ: 90°
• Cell volume: 5681.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No