Information card for entry 2021743

Structure parameters

• Chemical name: 2-[(Dimethylamino)(iminiumyl)methyl]guanidine (butylcarbamoyl)[(4-methylbenzene)sulfonyl]azanide
• Formula: C16 H29 N7 O3 S
• Calculated formula: C16 H29 N7 O3 S
• SMILES: S(=O)([O-])(=NC(=O)NCCCC)c1ccc(cc1)C.NC(=NC(N)=[N+](C)C)N
• Title of publication: A tolbutamide‒metformin salt based on antidiabetic drug combinations: synthesis, crystal structure analysis and pharmaceutical properties
• Authors of publication: Jia, Lina; Wu, Songgu; Gong, Junbo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 7.9854 ± 0.0016 Å
• b: 28.569 ± 0.006 Å
• c: 8.8257 ± 0.0018 Å
• α: 90°
• β: 91.61 ± 0.03°
• γ: 90°
• Cell volume: 2012.7 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes