Information card for entry 2234997

Structure parameters

• Common name: 4-[2-({<i>N</i>-[(2<i>S</i>)-2-ammoniopropanoyl]glycyl}amino)ethyl]-1<i>H</i>- imidazol-3-ium dichloride
• Chemical name: <i>L</i>-Alanylglycylhistamine dihydrochloride
• Formula: C10 H19 Cl2 N5 O2
• Calculated formula: C10 H19 Cl2 N5 O2
• SMILES: [Cl-].[Cl-].O=C(NCC(=O)NCCc1[nH+]c[nH]c1)[C@@H]([NH3+])C
• Title of publication: <small>L</small>-Alanylglycylhistamine dihydrochloride
• Authors of publication: Selmeczi, Katalin; Gizzi, Patrick; Wenger, Emmanuel; Henry, Bernard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1917 - o1918
• a: 7.5864 ± 0.0003 Å
• b: 7.4083 ± 0.0003 Å
• c: 13.7673 ± 0.0006 Å
• α: 90°
• β: 105.337 ± 0.002°
• γ: 90°
• Cell volume: 746.2 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes