Information card for entry 7226554

Structure parameters

• Formula: C32 H23 Br N2 O5
• Calculated formula: C32 H23 Br N2 O5
• SMILES: Brc1ccc(cc1)C1OC(n2nc(C(=O)OC)c(c2O1)C(=O)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: New method for in-situ generation of enolate-iminium 1,4-dipoles for [4+2] and [4+1] dipolar heterocycloaddition reactions
• Authors of publication: Zhulanov, Vladimir E.; Dmitriev, Maksim V.; Maslivets, Andrey N.; Rubin, Michael
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.941 ± 0.003 Å
• b: 18.538 ± 0.003 Å
• c: 12.5422 ± 0.0017 Å
• α: 90°
• β: 91.318 ± 0.017°
• γ: 90°
• Cell volume: 2775.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No