Information card for entry 2022663

Structure parameters

• Common name: 2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium tosylate monohydrate
• Chemical name: 2-Amino-8-oxa-1,5-diazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate monohydrate
• Formula: C14 H23 N3 O5 S
• Calculated formula: C14 H23 N3 O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.O1CC[N+]2(N=C(N)CC2)CC1.O
• Title of publication: Crystal structure and antidiabetic activity of 2-aminospiropyrazolinium tosylates and the product of <i>O</i>-tosylation of β-(benzimidazol-1-yl)propioamidoxime
• Authors of publication: Kayukova, Lyudmila A.; Vologzhanina, Anna V.; Yergaliyeva, Elmira M.; Baitursynova, Gulnur P.; Shulgau, Zarina T.; Sergazy, Shynggys
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 10
• a: 8.2022 ± 0.0005 Å
• b: 6.3857 ± 0.0004 Å
• c: 34.166 ± 0.002 Å
• α: 90°
• β: 110.022 ± 0.001°
• γ: 90°
• Cell volume: 1681.35 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes