Information card for entry 2012799

Structure parameters

• Common name: Boc-D-ALA-L-PIP-NH^i^Pr
• Chemical name: 1-(tert-butoxycarbonyl-D-alanyl)-N-isopropyl-L-pipecolamide
• Formula: C17 H31 N3 O4
• Calculated formula: C17 H31 N3 O4
• SMILES: CC(NC([C@@H]1CCCCN1C([C@H](NC(OC(C)(C)C)=O)C)=O)=O)C
• Title of publication: A pipecolic acid (Pip)-containing dipeptide, Boc-<small>D</small>-Ala-<small>L</small>-Pip-NH^<i>i^</i>Pr
• Authors of publication: Didierjean, Claude; Boussard, Guy; Aubry, André
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o394 - o396
• a: 9.363 ± 0.0002 Å
• b: 9.972 ± 0.0005 Å
• c: 11.127 ± 0.0005 Å
• α: 90°
• β: 105.33 ± 0.003°
• γ: 90°
• Cell volume: 1001.94 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes