Information card for entry 2237531

Structure parameters

• Chemical name: (<i>S</i>)-<i>N</i>-[(4-{(<i>S</i>)-1-[2-(4-Methoxybenzamido)-2-methylpropanoyl]pyrrolidine-2-carboxamido}-3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)carbonyl]proline dimethyl sulfoxide monosolvate
• Formula: C30 H44 N4 O9 S
• Calculated formula: C30 H44 N4 O9 S
• SMILES: CS(=O)C.COc1ccc(cc1)C(=O)NC(C(=O)N1CCC[C@H]1C(=O)NC1(CCOCC1)C(=O)N1CCC[C@H]1C(=O)O)(C)C
• Title of publication: (<i>S</i>)-<i>N</i>-[(4-{(<i>S</i>)-1-[2-(4-Methoxybenzamido)-2-methylpropanoyl]pyrrolidine-2-carboxamido}-3,4,5,6-tetrahydro-2<i>H</i>-pyran-4-yl)carbonyl]proline dimethyl sulfoxide monosolvate (4-MeBz-Aib-Pro-Thp-Pro-OH)
• Authors of publication: Stoykova, Svetlana A.; Linden, Anthony; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o419 - o420
• a: 10.8594 ± 0.0001 Å
• b: 13.7414 ± 0.0002 Å
• c: 21.1929 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3162.48 ± 0.07 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes