Information card for entry 2018224

Structure parameters

• Common name: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-L-seryl- α-aminoisobutyryl-L-valine methyl ester
• Chemical name: (6S,12S)-methyl 6-(allyloxymethyl)-12-isopropyl-2,2,9,9-tetramethyl-4,7,10-trioxo-3-oxa- 5,8,11-triazatridecan-13-oate
• Formula: C21 H37 N3 O7
• Calculated formula: C21 H37 N3 O7
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](COCC=C)C(=O)NC(C)(C)C(=O)N[C@@H](C(C)C)C(=O)OC
• Title of publication: <i>N</i>-(<i>tert</i>-Butoxycarbonyl)-<i>O</i>-allyl-<small>L</small>-seryl-α-aminoisobutyryl-<small>L</small>-valine methyl ester: a protected tripeptide with an allylated serine residue
• 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: 9
• Pages of publication: o359 - o363
• a: 19.753 ± 0.004 Å
• b: 5.9369 ± 0.0012 Å
• c: 21.343 ± 0.005 Å
• α: 90°
• β: 101.271 ± 0.003°
• γ: 90°
• Cell volume: 2454.7 ± 0.9 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes