Information card for entry 7161052

Structure parameters

• Chemical name: N-((R)-2-(tert-butylamino)-1-((S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-oxoethyl)-N-((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-1H-imidazole-4-carboxamide
• Formula: C28 H40 N4 O6
• Calculated formula: C28 H40 N4 O6
• 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: 9.5836 ± 0.0006 Å
• b: 11.8565 ± 0.0008 Å
• c: 24.7268 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2809.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.033
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No