Information card for entry 7157475

Structure parameters

• Common name: none
• Chemical name: Methyl 8'-(4-methylbenzoyl)-4',4'-diphenyl-4'H-spiro[cyclohexane-1,2'-pyrazolo[5,1-d][1,3,5]dioxazine]-7'-carboxylate
• Formula: C66 H66 N4 O11
• Calculated formula: C66 H66 N4 O11
• 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: 9.2689 ± 0.0014 Å
• b: 9.782 ± 0.0012 Å
• c: 35.199 ± 0.003 Å
• α: 94.886 ± 0.009°
• β: 92.57 ± 0.01°
• γ: 115.038 ± 0.013°
• Cell volume: 2869.4 ± 0.7 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: 0.1265
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.1856
• Weighted residual factors for all reflections included in the refinement: 0.2195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No