Information card for entry 7154099

Structure parameters

• Formula: C25 H26 N2 O2
• Calculated formula: C25 H26 N2 O2
• SMILES: O=C1N(Cc2cc3c(cccc3)cc12)C(c1ccc(C)cc1)C(=O)NC(C)(C)C
• Title of publication: Solvent switchable cycloaddition: a (one-pot) metal-free approach towards N-substituted benzo[e]- or [f]isoindolones via Csp(2)-H functionalization.
• Authors of publication: Ambasana, Pratik A.; Vachhani, Dipak D.; Galli, Marzia; Jacobs, Jeroen; Van Meervelt, Luc; Shah, Anamik K.; Van der Eycken, Erik V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8861 - 8865
• a: 11.9848 ± 0.0009 Å
• b: 13.535 ± 0.001 Å
• c: 13.8969 ± 0.001 Å
• α: 87.087 ± 0.006°
• β: 72.785 ± 0.006°
• γ: 80.922 ± 0.006°
• Cell volume: 2126.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0605
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No