Information card for entry 1518138

Structure parameters

• Formula: C22 H22 N2 O3
• Calculated formula: C22 H22 N2 O3
• SMILES: C1(=O)CCC[C@@H]2[C@@]34[C@](CCN12)(c1c(ccc(c1)OC)O4)c1c(cccc1)N3.C1(=O)CCC[C@H]2[C@]34[C@@](CCN12)(c1c(ccc(c1)OC)O4)c1c(cccc1)N3
• Title of publication: Bioinspired direct access to benzofuroindolines by oxidative [3 + 2] annulation of phenols and indoles.
• Authors of publication: Denizot, Natacha; Pouilhès, Annie; Cucca, Mélissa; Beaud, Rodolphe; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5752 - 5755
• a: 15.4467 ± 0.0014 Å
• b: 16.2308 ± 0.0015 Å
• c: 7.0318 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763 ± 0.3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1413
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No