Information card for entry 2016935

Structure parameters

• Chemical name: morpholin-4-ium 2-(5-methyl-1<i>H</i>-1,2,4-triazol-3-ylsulfanyl)acetate
• Formula: C9 H16 N4 O3 S
• Calculated formula: C9 H16 N4 O3 S
• SMILES: [nH]1nc(nc1C)SCC(=O)[O-].[NH2+]1CCOCC1
• Title of publication: Two polymorphs of morpholin-4-ium 2-(5-methyl-1<i>H</i>-1,2,4-triazol-3-ylsulfanyl)acetate
• Authors of publication: Shishkina, Svetlana V.; Zubatyuk, Roman I.; Kucherenko, Lyudmila I.; Mazur, Ivan A.; Shishkin, Oleg V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o24 - o26
• a: 9.6912 ± 0.0002 Å
• b: 8.3829 ± 0.0002 Å
• c: 30.1907 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2452.7 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes