Information card for entry 7226557

Structure parameters

• Formula: C36 H32 Cl N3 O4
• Calculated formula: C36 H32 Cl N3 O4
• SMILES: Clc1ccc(C(=O)c2c(nn3C(c4ccccc4)(/C(=N/C45CC6CC(CC(C5)C6)C4)Oc23)c2ccccc2)C(=O)OC)cc1
• 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: 7.2763 ± 0.0012 Å
• b: 10.4418 ± 0.0018 Å
• c: 21.71 ± 0.002 Å
• α: 91.501 ± 0.011°
• β: 93.402 ± 0.012°
• γ: 108.619 ± 0.016°
• Cell volume: 1558.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No