Information card for entry 7226556

Structure parameters

• Formula: C29 H34 N2 O5
• Calculated formula: C29 H34 N2 O5
• SMILES: O1C(OCCCC)CC(n2nc(c(c12)C(=O)C(C)(C)C)C(=O)OC)(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: 11.6231 ± 0.0017 Å
• b: 10.6422 ± 0.0016 Å
• c: 21.254 ± 0.003 Å
• α: 90°
• β: 96.894 ± 0.013°
• γ: 90°
• Cell volume: 2610 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No