Information card for entry 2022665

Structure parameters

• Common name: 2-Amino-8-phenyl-1,5,8-triazaspiro[4.5]dec-1-en-5-ium tosylate
• Chemical name: 2-Amino-8-phenyl-1,5,8-triazaspiro[4.5]dec-1-en-5-ium 4-methylbenzenesulfonate
• Formula: C20 H26 N4 O3 S
• Calculated formula: C20 H26 N4 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.[N+]12(N=C(N)CC1)CCN(CC2)c1ccccc1
• 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: 8.4423 ± 0.0003 Å
• b: 12.0126 ± 0.0004 Å
• c: 20.3063 ± 0.0006 Å
• α: 100.315 ± 0.001°
• β: 96.533 ± 0.001°
• γ: 95.678 ± 0.002°
• Cell volume: 1997.85 ± 0.11 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0921
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes