Information card for entry 1505342

Structure parameters

• Formula: C12 H16 N2 O3
• Calculated formula: C12 H16 N2 O3
• SMILES: C([C@H](NC(=O)CC[NH3+])C(=O)[O-])c1ccccc1
• 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: 13.9345 ± 0.0012 Å
• b: 5.5848 ± 0.0005 Å
• c: 15.406 ± 0.0013 Å
• α: 90°
• β: 92.408 ± 0.007°
• γ: 90°
• Cell volume: 1197.86 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No