Information card for entry 2022666

Structure parameters

• Common name: 3-(1<i>H</i>-Benzimidazol-1-yl)-<i>N</i>'-(tosyloxy)propanimidamide
• Chemical name: 3-(1<i>H</i>-1,3-benzimidazol-1-yl)-<i>N</i>'-{[(4-methylbenzene)sulfonyl]oxy}propanimidamide
• Formula: C17 H18 N4 O3 S
• Calculated formula: C17 H18 N4 O3 S
• SMILES: S(=O)(=O)(O/N=C(N)/CCn1cnc2c1cccc2)c1ccc(cc1)C
• 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: 11.0524 ± 0.0012 Å
• b: 19.127 ± 0.002 Å
• c: 8.8414 ± 0.001 Å
• α: 90°
• β: 107.131 ± 0.004°
• γ: 90°
• Cell volume: 1786.1 ± 0.3 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: 0.073
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes