Information card for entry 2241102

Structure parameters

• Chemical name: Phenyl (<i>S</i>)-2-[(<i>S</i>)-(1-{2-[(<i>S</i>)-(1-{[(<i>tert</i>-butoxy)carbonyl]amino}bicyclo[2.2.2]octan-2-yl)formamido]propanamido}bicyclo[2.2.2]octan-2-yl)formamido]-3-phenylpropanoate chloroform monosolvate
• Formula: C43 H57 Cl3 N4 O7
• Calculated formula: C43 H57 Cl3 N4 O7
• SMILES: O(C(C)(C)C)C(=O)NC12CCC(CC1)C[C@@H]2C(=O)N[C@@H](C)C(=O)NC12CCC(CC1)C[C@@H]2C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Crystal structure of Boc-(<i>S</i>)-ABOC-(<i>S</i>)-Ala-(<i>S</i>)-ABOC-(<i>S</i>)-Phe-OBn chloroform monosolvate
• Authors of publication: Wenger, Emmanuel; Moulat, Laure; Legrand, Baptiste; Amblard, Muriel; Calmès, Monique; Didierjean, Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1193 - 1195
• a: 9.2194 ± 0.0006 Å
• b: 10.8908 ± 0.0006 Å
• c: 11.8698 ± 0.0007 Å
• α: 63.489 ± 0.002°
• β: 86.467 ± 0.002°
• γ: 89.069 ± 0.002°
• Cell volume: 1064.38 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes