Information card for entry 2231939

Structure parameters

• Chemical name: 3-{[(Benzyloxy)carbonyl]amino}butanoic acid
• Formula: C12 H15 N O4
• Calculated formula: C12 H15 N O4
• SMILES: OC(=O)CC(NC(=O)OCc1ccccc1)C
• Title of publication: 3-{[(Benzyloxy)carbonyl]amino}butanoic acid
• Authors of publication: Kimino, Taira; Fujii, Isao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2560
• a: 23.1413 ± 0.0007 Å
• b: 4.9589 ± 0.0004 Å
• c: 11.0879 ± 0.0006 Å
• α: 90°
• β: 103.075 ± 0.006°
• γ: 90°
• Cell volume: 1239.41 ± 0.13 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes