Information card for entry 2202683

Structure parameters

• Chemical name: tert-butoxycarbonyl-L-alanyl-L-proline methyl ester
• Formula: C14 H24 N2 O5
• Calculated formula: C14 H24 N2 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@H](C(=O)N1[C@H](C(=O)OC)CCC1)C
• Title of publication: <i>cis</i>- and <i>trans</i>-Conformers at the urethane linkage: <i>tert</i>-butoxycarbonyl-<small>L</small>-alanyl-<small>L</small>-proline methyl ester (Boc-<small>L</small>-Ala-<small>L</small>-Pro-OMe)
• Authors of publication: Oku, Hiroyuki; Yamada, Keiichi; Katakai, Ryoichi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1130 - o1132
• a: 10.131 ± 0.005 Å
• b: 9.94 ± 0.005 Å
• c: 16.784 ± 0.008 Å
• α: 90°
• β: 97.33 ± 0.03°
• γ: 90°
• Cell volume: 1676.4 ± 1.4 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.759
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes