Information card for entry 2015773

Structure parameters

• Chemical name: tert-Butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester
• Formula: C13 H21 N3 O6
• Calculated formula: C13 H21 N3 O6
• SMILES: CC(C)(C)OC(=O)NCC(=O)NC(=C)C(=O)NCC(=O)OC
• Title of publication: Conformation of <i>tert</i>-butoxycarbonylglycyl-dehydroalanyl-glycine methyl ester in the crystalline state and calculated in the gas phase
• Authors of publication: Ejsmont, Krzysztof; Gajda, Roman; Makowski, Maciej
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o80 - o83
• a: 8.6343 ± 0.0014 Å
• b: 8.7713 ± 0.0014 Å
• c: 11.2379 ± 0.0015 Å
• α: 110.158 ± 0.013°
• β: 98.428 ± 0.012°
• γ: 100.631 ± 0.014°
• Cell volume: 764.6 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes