Information card for entry 2004755

Structure parameters

• Chemical name: 4-tert-Butyloxycarbonyl-6(S)-hydroxymethyl-3(S)-methylethyl- piperazin-2-one
• Formula: C13 H24 N2 O4
• Calculated formula: C13 H24 N2 O4
• SMILES: N1C(=O)[C@@H](N(C[C@H]1CO)C(=O)OC(C)(C)C)C(C)C
• Title of publication: 4-<i>tert</i>-Butyloxycarbonyl-6(<i>S</i>)-(hydroxymethyl)-3(<i>S</i>)-(1-methylethyl)piperazin-2-one
• Authors of publication: Kolter, T.; Rübsam, F.; Giannis, A.; Nieger, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 978 - 980
• a: 7.89 ± 0.001 Å
• b: 11.752 ± 0.001 Å
• c: 17.028 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1578.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0921
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections: 0.2097
• Weighted residual factors for significantly intense reflections: 0.1845
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No