Information card for entry 2311383

Structure parameters

• Chemical name: (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-Benzamido-2-benzoyloxy-4-phenylbutyl]-<i>N</i>-<i>tert</i>-butyldecahydroisoquinoline-3-carboxamide
• Formula: C38 H47 N3 O4
• Calculated formula: C38 H47 N3 O4
• SMILES: C([C@H]([C@H](Cc1ccccc1)NC(=O)c1ccccc1)OC(=O)c1ccccc1)N1[C@@H](C[C@@H]2CCCC[C@@H]2C1)C(=O)NC(C)(C)C
• Title of publication: Different intra- and inter-molecular hydrogen-bonding patterns in (3<i>S</i>,4a<i>S</i>,8a<i>S</i>)-2-[(2<i>R</i>,3<i>S</i>)-3-(2,5-<i>X</i>₂-benzamido)-2-(2,5-<i>X</i>₂-benzo-yloxy)-4-phenyl-butyl]-<i>N</i>-<i>tert</i>-butyldeca-hydro-iso-quinoline-3-carboxamides (<i>X</i> = H or Cl): compounds with moderate aspartyl protease inhibition activity.
• Authors of publication: Cunico, Wilson; Ferreira, Maria de Lourdes G; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 6
• Pages of publication: 913 - 917
• a: 11.4866 ± 0.0003 Å
• b: 9.4448 ± 0.0002 Å
• c: 16.8257 ± 0.0005 Å
• α: 90°
• β: 109.227 ± 0.003°
• γ: 90°
• Cell volume: 1723.58 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1414
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No