Information card for entry 4025749

Structure parameters

• Formula: C9 H13 N O5
• Calculated formula: C9 H13 N O5
• SMILES: C1(=O)N(CCC(=O)O1)C(=O)OC(C)(C)C
• Title of publication: Green Synthesis of α,β- and β,β-Dipeptides under Solvent-Free Conditions
• Authors of publication: José G. Hernández; Eusebio Juaristi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7107 - 7111
• a: 10.6573 ± 0.0002 Å
• b: 9.6225 ± 0.0002 Å
• c: 11.3219 ± 0.0002 Å
• α: 90°
• β: 117.807 ± 0.001°
• γ: 90°
• Cell volume: 1026.98 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0615
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No