Information card for entry 4060204

Structure parameters

• Common name: ala-gly-gly HCl
• Chemical name: alanyl-glycyl-glycine hydrochloride
• Formula: C7 H14 Cl N3 O4
• Calculated formula: C7 H14 Cl N3 O4
• Title of publication: 15N Chemical Shielding in Glycyl Tripeptides: Measurement by Solid-State NMR and Correlation with X-ray Structure
• Authors of publication: Chekmenev, Eduard Y.; Zhang, Qianwen; Waddell, Kevin W.; Mashuta, Mark S.; Wittebort, Richard J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Journal issue: 1
• Pages of publication: 379 - 384
• a: 5.2258 ± 0.0005 Å
• b: 8.7007 ± 0.0009 Å
• c: 22.97 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1044.42 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No