Information card for entry 7060313

Structure parameters

• Formula: C18 H24 N3 O8.5 S
• Calculated formula: C18 H21 N3 O8.5 S
• Title of publication: Novel cocrystals of the potent 1,2,4-thiadiazole-based neuroprotector with carboxylic acids: virtual screening, crystal structures and solubility performance
• Authors of publication: Surov, Artem O.; Voronin, Alexander P.; Vasilev, Nikita A.; Ilyukhin, Andrey B.; Perlovich, German L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 3034 - 3047
• a: 9.5188 ± 0.0012 Å
• b: 9.952 ± 0.0012 Å
• c: 11.8041 ± 0.0015 Å
• α: 97.589 ± 0.004°
• β: 113.069 ± 0.004°
• γ: 93.795 ± 0.004°
• Cell volume: 1011.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0766
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No