Information card for entry 2003921

Structure parameters

• Formula: C9 H14 N2 O3
• Calculated formula: C9 H14 N2 O3
• SMILES: C[C@H]1C(=O)N(C(=O)C)[C@H](C(=O)N1C)C
• Title of publication: <i>cyclo</i>-<i>N</i>-Acetyl-<small>L</small>-alanyl-<i>N</i>-methyl-<small>L</small>-alanyl (<i>cyclo</i>-<i>N</i>-Ac-<small>L</small>-Ala-<i>N</i>-Me-<small>L</small>-Ala)
• Authors of publication: Chai, C. L. L.; King, A. R.; Hockless, D. C. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1836 - 1838
• a: 7.799 ± 0.001 Å
• b: 11.275 ± 0.0008 Å
• c: 11.622 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1021.97 ± 0.17 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.023
• Goodness-of-fit parameter for significantly intense reflections: 3.56
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No