Information card for entry 2018757

Structure parameters

• Chemical name: Dimethyl (2<i>S</i>)-2-[(<i>tert</i>-butoxycarbonyl)amino]butanedioate
• Formula: C11 H19 N O6
• Calculated formula: C11 H19 N O6
• SMILES: O=C(OC)[C@@H](NC(=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: 9.219 ± 0.003 Å
• b: 5.815 ± 0.002 Å
• c: 12.263 ± 0.004 Å
• α: 90°
• β: 99.74 ± 0.03°
• γ: 90°
• Cell volume: 647.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes