Information card for entry 7157474

Structure parameters

• Common name: none
• Chemical name: Methyl (1R,3S,5r,7r)-8'-(4-methylbenzoyl)-4',4'-diphenyl-4'H-spiro-[adamantane-2,2'-pyrazolo[5,1-d][1,3,5]dioxazine]-7'-carboxylate
• Formula: C35 H32 N2 O5
• Calculated formula: C35 H32 N2 O5
• SMILES: C1C2C3(OC(n4nc(c(c4O3)C(=O)c3ccccc3)C(=O)OC)(c3ccccc3)c3ccccc3)C3CC(CC1C3)C2
• Title of publication: Dipyrazolodioxadiazocines as shelf-stable "ready-to-use" precursors for an in situ generation of enolate-iminium 1,4-dipoles: a straightforward atom-economical approach to pyrazolo[5,1-d][1,3,5]dioxazines.
• Authors of publication: Zhulanov, Vladimir E.; Vigovskaya, Valeria A.; Dmitriev, Maksim V.; Silaichev, Pavel S.; Maslivets, Andrey N.; Rubin, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 3382 - 3391
• a: 10.5718 ± 0.0013 Å
• b: 10.6288 ± 0.0012 Å
• c: 13.5806 ± 0.0017 Å
• α: 100.473 ± 0.01°
• β: 97.068 ± 0.01°
• γ: 103.526 ± 0.01°
• Cell volume: 1436.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0726
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No