Information card for entry 7153013

Structure parameters

• Chemical name: (3aRS,6aRS)-6a-Hydroxy-2-(4-methylphenyl)-3a-[4-(4-methylphenyl)- 2H-1,2,3-triazol-2-yl]-3,5,6,6a-tetrahydropyrrolo[3,4-b]pyrrole-4(3H)-one
• Formula: C26 H29 N5 O4
• Calculated formula: C26 H29 N5 O4
• SMILES: O=C1NC[C@]2(O)N=C(C[C@]12n1ncc(n1)c1ccc(cc1)C)c1ccc(cc1)C.O(C(=O)C)CC.O=C1NC[C@@]2(O)N=C(C[C@@]12n1ncc(n1)c1ccc(cc1)C)c1ccc(cc1)C.O(C(=O)C)CC
• 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: 10.9436 ± 0.0005 Å
• b: 11.0673 ± 0.0006 Å
• c: 11.6719 ± 0.0005 Å
• α: 94.869 ± 0.004°
• β: 113.495 ± 0.004°
• γ: 104.707 ± 0.004°
• Cell volume: 1226.08 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No