Information card for entry 2009838

Structure parameters

• Chemical name: Methyl N,N-diallyl-O-tert-butyltyrosyl-α-aminoisobutryl-α- aminoisobutryate
• Formula: C28 H43 N3 O5
• Calculated formula: C28 H43 N3 O5
• SMILES: C=CCN([C@H](C(=O)NC(C(=O)NC(C(=O)OC)(C)C)(C)C)Cc1ccc(cc1)OC(C)(C)C)CC=C
• Title of publication: Methyl <i>N</i>,<i>N</i>-diallyl-<i>O</i>-<i>tert</i>-butyltyrosyl-α-aminoisobutyryl-α-aminoisobutyrate, C~28~H~43~N~3~O~5~
• Authors of publication: Flippen-Anderson, Judith L.; George, Clifford; Deschamps, Jeffrey
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 1095 - 1097
• a: 9.57 ± 0.002 Å
• b: 10.613 ± 0.002 Å
• c: 28.92 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2937.3 ± 1 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1379
• Weighted residual factors for significantly intense reflections: 0.1241
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No