Information card for entry 1505341

Structure parameters

• Formula: C9 H18 N2 O3
• Calculated formula: C9 H18 N2 O3
• SMILES: [O-]C(=O)[C@H](C(CC)C)NC(=O)CC[NH3+]
• Title of publication: A new molecular scaffold for the formation of supramolecular peptide double helices: the crystallographic insight.
• Authors of publication: Guha, Samit; Drew, Michael G. B.; Banerjee, Arindam
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 1347 - 1350
• a: 12.5522 ± 0.0014 Å
• b: 5.516 ± 0.0005 Å
• c: 15.9248 ± 0.0019 Å
• α: 89.816 ± 0.009°
• β: 87.074 ± 0.01°
• γ: 89.234 ± 0.008°
• Cell volume: 1101.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.1028
• Weighted residual factors for significantly intense reflections: 0.2926
• Weighted residual factors for all reflections included in the refinement: 0.2992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No