Information card for entry 7153014

Structure parameters

• Chemical name: (3aRS,6aRS)-5-Acetyl-6a-hydroxy-2-(4-methylphenyl)-3a-[4- -(4-methylphenyl)-2H-1,2,3-triazol-2-yl]-3,5,6,6a-tetrahydropyrrolo[3,4-b] pyrrol-4(3H)-one ethyl acetate solvate (1:1)
• Formula: C26 H27 N5 O4
• Calculated formula: C26 H27 N5 O4
• Title of publication: Cu(ii)-catalyzed domino reaction of 2H-azirines with diazotetramic and diazotetronic acids. Synthesis of 2-substituted 2H-1,2,3-triazoles.
• Authors of publication: Rostovskii, Nikolai V.; Novikov, Mikhail S.; Khlebnikov, Alexander F.; Korneev, Sergei M.; Yufit, Dmitry S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 33
• Pages of publication: 5535 - 5545
• a: 22.883 ± 0.002 Å
• b: 17.0326 ± 0.0017 Å
• c: 14.7571 ± 0.0015 Å
• α: 90°
• β: 124.209 ± 0.002°
• γ: 90°
• Cell volume: 4756.6 ± 0.8 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No