Information card for entry 2005515

Structure parameters

• Common name: l-Histidyl-l-alanine dihydrate
• Chemical name: l-Histidyl-l-alanine dihydrate
• Formula: C9 H18 N4 O5
• Calculated formula: C9 H18 N4 O5
• SMILES: O.O.O=C(N[C@H](C(=O)[O-])C)[C@@H]([NH3+])Cc1nc[nH]c1
• Title of publication: <small>L</small>-Histidyl-<small>L</small>-alanine Dihydrate
• Authors of publication: Steiner, Th.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2554 - 2556
• a: 4.6709 ± 0.0002 Å
• b: 14.9289 ± 0.0007 Å
• c: 9.0408 ± 0.0009 Å
• α: 90°
• β: 90.131 ± 0.011°
• γ: 90°
• Cell volume: 630.43 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for all reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.0545
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.077
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No