Information card for entry 7161055

Structure parameters

• Chemical name: (1S,2R)-1-(((S)-2-(tert-butylamino)-1-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)- 2-oxoethyl)amino)-2,3-dihydro-1H-inden-2-yl 1H-imidazole-4-carboxylate
• Formula: C101 H140 N16 O20
• Calculated formula: C101 H140 N16 O20
• Title of publication: Ugi multicomponent reactions of optically active aldehydes and chiral aminoindanols: diastereoselective synthesis of bisamides relevant to SARS-CoV-2 Mpro inhibitors.
• Authors of publication: Ghosh, Arun K.; Bhattacharjee, Amlan; Jayashankar, Uttara; Bogan, Sydney N.; Mesecar, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• a: 12.2321 ± 0.0005 Å
• b: 42.5089 ± 0.0016 Å
• c: 10.0604 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5231.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No