Information card for entry 2012623

Structure parameters

• Common name: carbobenzoxy-dehydro-leucyl-alanyl-leucylmethylester
• Chemical name: methyl N-(benzyloxycarbonyl)-α,β-dehydroleucyl-L-alanyl-L-leucinate
• Formula: C24 H35 N3 O6
• Calculated formula: C24 H35 N3 O6
• SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C/C(C)C)NC(=O)OCc1ccccc1)C)CC(C)C
• Title of publication: Design of peptides with α,β-dehydro residues: pseudo-tripeptide <i>N</i>-benzyloxycarbonyl‒ΔLeu‒<small>L</small>-Ala‒<small>L</small>-Leu‒OCH~3~
• Authors of publication: Makker, Jyoti; Dey, Sharmistha; Kumar, Pravindra; Singh, Tej P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o212 - o214
• a: 10.255 ± 0.0015 Å
• b: 9.509 ± 0.0014 Å
• c: 13.455 ± 0.0014 Å
• α: 90°
• β: 99.715 ± 0.011°
• γ: 90°
• Cell volume: 1293.2 ± 0.3 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: 0.0614
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes