Information card for entry 2005381

Structure parameters

• Common name: Gly-His hydrochloride dihydrate
• Chemical name: Glycyl-L-histidinium Chloride dihydrate
• Formula: C8 H17 Cl N4 O5
• Calculated formula: C8 H17 Cl N4 O5
• SMILES: [Cl-].O.O.O=C(N[C@H](C(=O)[O-])Cc1[nH]c[nH+]c1)C[NH3+]
• Title of publication: Glycyl-<small>L</small>-histidinium Chloride Dihydrate: an Unusual Histidine Conformation
• Authors of publication: Steiner, Th.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2266 - 2269
• a: 4.8701 ± 0.0002 Å
• b: 11.046 ± 0.001 Å
• c: 23.877 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1284.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.1357
• Weighted residual factors for significantly intense reflections: 0.0966
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.1
• Diffraction radiation wavelength: 1.54176 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No