Information card for entry 4029248

Structure parameters

• Formula: C25 H33 N3 O4 S
• Calculated formula: C25 H33 N3 O4 S
• SMILES: S(=O)(=O)(N[C@H]1[C@H](N2[C@H](C(=O)OC)CCC2)CN(Cc2ccccc2)CC1)c1ccc(cc1)C
• Title of publication: Asymmetric modular synthesis of a semirigid dipeptide mimetic by cascade cycloaddition/ring rearrangement and borohydride reduction.
• Authors of publication: Pellegrino, Sara; Contini, Alessandro; Gelmi, Maria Luisa; Lo Presti, Leonardo; Soave, Raffaella; Erba, Emanuela
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 3094 - 3102
• a: 6.5888 ± 0.0013 Å
• b: 22.383 ± 0.005 Å
• c: 8.77 ± 0.0018 Å
• α: 90°
• β: 99.58 ± 0.03°
• γ: 90°
• Cell volume: 1275.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No