Information card for entry 7153016

Structure parameters

• Chemical name: (5RS,9SR)-3-(4-methylphenyl)-9-[4-(4-methylphenyl)-1,2,3-triazol-2-yl]- 1,7-dioxa-4-azaspiro[4.4]non-3-en-8-one
• Formula: C22 H20 N4 O3
• Calculated formula: C22 H20 N4 O3
• SMILES: O1[C@]2(N=C(C1)c1ccc(cc1)C)COC(=O)[C@@H]2n1ncc(n1)c1ccc(cc1)C.O1[C@@]2(N=C(C1)c1ccc(cc1)C)COC(=O)[C@H]2n1ncc(n1)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: 26.87 ± 0.0009 Å
• b: 14.9778 ± 0.0005 Å
• c: 10.1263 ± 0.0004 Å
• α: 90°
• β: 102.53 ± 0.02°
• γ: 90°
• Cell volume: 3978.3 ± 0.4 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: 0.0907
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• 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