Information card for entry 1545755

Structure parameters

• Formula: C22 H16 N4 O3
• Calculated formula: C22 H16 N4 O3
• SMILES: O=C(N1[C@@H]2C(C[C@H]([C@]2(N(=O)=O)c2ccccc12)C=C)(C#N)C#N)c1ccccc1.O=C(N1[C@H]2C(C[C@@H]([C@@]2(N(=O)=O)c2ccccc12)C=C)(C#N)C#N)c1ccccc1
• Title of publication: Palladium(0)-Catalyzed Dearomative [3 + 2] Cycloaddition of 3-Nitroindoles with Vinylcyclopropanes: An Entry to Stereodefined 2,3-Fused Cyclopentannulated Indoline Derivatives
• Authors of publication: Laugeois, Maxime; Ling, Johanne; Férard, Charlène; Michelet, Véronique; Ratovelomanana-Vidal, Virginie; Vitale, Maxime R.
• Journal of publication: Organic Letters
• Year of publication: 2017
• a: 23.507 ± 0.003 Å
• b: 6.5815 ± 0.0006 Å
• c: 25.139 ± 0.003 Å
• α: 90°
• β: 104.31 ± 0.004°
• γ: 90°
• Cell volume: 3768.6 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No