Information card for entry 2220126

Structure parameters

• Common name: Glycyl-β-Alanyl-Histamine dihydrochloride
• Chemical name: 4-{2-[3-(2-Ammonioacetamido)propanamido]ethyl}-1<i>H</i>-imidazol-3-ium dichloride
• Formula: C10 H19 Cl2 N5 O2
• Calculated formula: C10 H19 Cl2 N5 O2
• SMILES: O=C(NCCc1[nH+]c[nH]c1)CCNC(=O)C[NH3+].[Cl-].[Cl-]
• Title of publication: 4-{2-[3-(2-Ammonioacetamido)propanamido]ethyl}-1<i>H</i>-imidazol-3-ium dichloride
• Authors of publication: Selmeczi, Katalin; Henry, Bernard; Wenger, Emmanuel; Dahaoui, Slimane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2476
• a: 7.2923 ± 0.001 Å
• b: 8.2215 ± 0.0011 Å
• c: 13.0767 ± 0.0015 Å
• α: 81.702 ± 0.011°
• β: 77.863 ± 0.011°
• γ: 69.543 ± 0.012°
• Cell volume: 715.98 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.1132
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes