Information card for entry 2012283

Structure parameters

• Chemical name: Methyl N-(carbobenzoxy)-α,β-didehydrovalyl-L-tryptophanate
• Formula: C25 H27 N3 O5
• Calculated formula: C25 H27 N3 O5
• SMILES: c1(ccccc1)COC(=O)NC(=C(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)OC
• Title of publication: Design of peptides with α,β-dehydro residues: a dipeptide with a branched β-carbon dehydro residue at the (<i>i</i>+1) position, methyl <i>N</i>-(benzyloxycarbonyl)-α,β-didehydrovalyl-<small>L</small>-tryptophanate
• Authors of publication: Vijayaraghavan, Rangachari; Kumar, Pravindra; Dey, Sharmistha; Singh, Tej P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1220 - 1221
• a: 17.1524 ± 0.0009 Å
• b: 6.1439 ± 0.0009 Å
• c: 22.6183 ± 0.0011 Å
• α: 90°
• β: 107.791 ± 0.012°
• γ: 90°
• Cell volume: 2269.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: A 1 2 1
• Hall space group symbol: A 2y
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes