Information card for entry 2018191

Structure parameters

• Common name: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-α-aminoisobutyryl-α-aminoisobutyric acid methyl ester
• Chemical name: methyl 2-{2-[(<i>tert</i>-butoxycarbonyl)amino]-2-methylpropanamido}-2- methylpropanoate
• Formula: C14 H26 N2 O5
• Calculated formula: C14 H26 N2 O5
• SMILES: O(C(C)(C)C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC
• Title of publication: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-α-aminoisobutyryl-α-aminoisobutyric acid methyl ester: two polymorphic forms in the space group <i>P</i>2~1~/<i>n</i>
• Authors of publication: Gebreslasie, Hadgu Girmay; Jacobsen, Øyvind; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o283 - o287
• a: 6.116 ± 0.003 Å
• b: 15.662 ± 0.007 Å
• c: 17.967 ± 0.008 Å
• α: 90°
• β: 97.878 ± 0.006°
• γ: 90°
• Cell volume: 1704.8 ± 1.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes