Information card for entry 2018190

Structure parameters

• Common name: Boc-L-Val-L-Val-OMe
• Chemical name: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-L-valyl-L-valine methyl ester
• Formula: C16 H30 N2 O5
• Calculated formula: C16 H30 N2 O5
• SMILES: COC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• Title of publication: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<small>L</small>-valyl-<small>L</small>-valine methyl ester: a twisted parallel β-sheet in the crystal structure of a protected dipeptide
• Authors of publication: Jacobsen, Øyvind; Gebreslasie, Hadgu Girmay; Klaveness, Jo; Rongved, Pål; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o278 - o282
• a: 11.6937 ± 0.0012 Å
• b: 18.6458 ± 0.0019 Å
• c: 27.047 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5897.3 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes