Information card for entry 7153015

Structure parameters

• Chemical name: (3aRS,6aSR)-6a-Hydroxy-2-(4-methylphenyl)-3a-[4-(4-methylphenyl)- 1,2,3-triazol-2-yl]-6,6a-dihydro-3H-furo[3,4-b]pyrrol-4(3aH)-one
• Formula: C22 H20 N4 O3
• Calculated formula: C22 H20 N4 O3
• SMILES: O[C@]12N=C(C[C@]2(n2ncc(n2)c2ccc(cc2)C)C(=O)OC1)c1ccc(cc1)C.O[C@@]12N=C(C[C@@]2(n2ncc(n2)c2ccc(cc2)C)C(=O)OC1)c1ccc(cc1)C
• 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: 11.2557 ± 0.0003 Å
• b: 7.9016 ± 0.0002 Å
• c: 21.4436 ± 0.0006 Å
• α: 90°
• β: 100.571 ± 0.01°
• γ: 90°
• Cell volume: 1874.78 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• 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: No
• Has Fobs: No