Information card for entry 2004072

Structure parameters

• Common name: diglycyl-glycine methyl ester hydrochloride
• Formula: C7 H14 Cl N3 O4
• Calculated formula: C7 H14 Cl N3 O4
• SMILES: [Cl-].O=C(OC)CNC(=O)CNC(=O)C[NH3+]
• Title of publication: Hydrogen Bonding in Glycyl-glycyl-glycine Methyl Ester Hydrochloride
• Authors of publication: Handelsman-Benory, E.; Botoshansky, M.; Kaftory, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 11
• Pages of publication: 2362 - 2364
• a: 15.011 ± 0.008 Å
• b: 8.862 ± 0.004 Å
• c: 9.068 ± 0.004 Å
• α: 90°
• β: 107.5 ± 0.02°
• γ: 90°
• Cell volume: 1150.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0646
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections: 0.1541
• Weighted residual factors for significantly intense reflections: 0.1394
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No