Information card for entry 4107430

Structure parameters

• Formula: C7 H15 N3 O5
• Calculated formula: C7 H15 N3 O5
• SMILES: [O-]C(=O)CNC(=O)CNC(=O)[C@H]([NH3+])C.O
• Title of publication: Determination of Peptide Backbone Torsion Angles Using Double-Quantum Dipolar Recoupling Solid-State NMR Spectroscopy
• Authors of publication: Manish A. Mehta; Matthew T. Eddy; Seth A. McNeill; Frank D. Mills; Joanna R. Long
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2202 - 2212
• a: 7.775 ± 0.0008 Å
• b: 5.3753 ± 0.0006 Å
• c: 12.1491 ± 0.0013 Å
• α: 90°
• β: 102.836 ± 0.002°
• γ: 90°
• Cell volume: 495.06 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0265
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No