Information card for entry 2018758

Structure parameters

• Chemical name: Dimethyl (2<i>S</i>)-2-{bis[(<i>tert</i>-butoxycarbonyl]amino}butanedioate
• Formula: C16 H27 N O8
• Calculated formula: C16 H27 N O8
• SMILES: O=C(OC)[C@@H](N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)OC
• Title of publication: Geometric changes around an N atom due to a urethane-type bis(<i>tert</i>-butoxycarbonyl) substituent
• Authors of publication: Wojewska, Dominika; Kluczyk, Alicja; Ślepokura, Katarzyna
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: 82 - 86
• a: 5.922 ± 0.002 Å
• b: 9.635 ± 0.002 Å
• c: 33.026 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1884.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes