Information card for entry 7109577

Structure parameters

• Formula: C23 H30 N2 O3
• Calculated formula: C23 H30 N2 O3
• SMILES: O=C1N(CC2=CCC(C2=C1)(C)C)C(c1ccc(OC)cc1)C(=O)NC(C)(C)C
• Title of publication: Synthesis of (spiro)cyclopentapyridinones via Csp3-H functionalization: a post-Ugi gold-catalyzed regioselective tandem cyclization
• Authors of publication: Dipak D. Vachhani; Marzia Galli; Jeroen Jacobs; Luc Van Meervelt; Erik V. Van der Eycken
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7171
• a: 9.92 ± 0.0014 Å
• b: 10.6423 ± 0.0009 Å
• c: 11.0407 ± 0.0014 Å
• α: 95.237 ± 0.008°
• β: 115.25 ± 0.013°
• γ: 91.298 ± 0.009°
• Cell volume: 1047.4 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 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: 0.0673
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No