Information card for entry 4060205

Structure parameters

• Common name: gly-gly-val HCl
• Chemical name: glycyl-glycyl-valine hydrochloride
• Formula: C9 H18 Cl N3 O4
• Calculated formula: C9 H18 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: 6.989 ± 0.0008 Å
• b: 8.2684 ± 0.001 Å
• c: 21.834 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1261.8 ± 0.3 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: 0.027
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No