Information card for entry 2211834

Structure parameters

• Chemical name: N-Amidinio-3,5,5-trimethyl-2-pyrazoline-1-carboxamidine chloride
• Formula: C8 H17 Cl N6
• Calculated formula: C8 H17 Cl N6
• SMILES: [Cl-].N1N(C(CC=1C)(C)C)C(N=C(N)N)=[NH2+]
• Title of publication: <i>N</i>-Amidinio-3,5,5-trimethyl-2-pyrazoline-1-carboxamidine chloride (BPC-151), an oral hypoglycaemic agent
• Authors of publication: Maria Gdaniec; Franciszek Saczewski; Zbigniew Brzozowski
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o124 - o125
• a: 8.5463 ± 0.0007 Å
• b: 10.5588 ± 0.0009 Å
• c: 13.2894 ± 0.0011 Å
• α: 90°
• β: 95.15 ± 0.007°
• γ: 90°
• Cell volume: 1194.38 ± 0.17 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes