Information card for entry 7158010

Structure parameters

• Formula: C27 H19 N O3
• Calculated formula: C27 H19 N O3
• SMILES: N1([C@]2(C(=O)c3c1cccc3)[C@@H]([C@H]2c1cc2c(cc1)cccc2)c1ccccc1)C(=O)O.N1([C@@]2(C(=O)c3c1cccc3)[C@H]([C@@H]2c1cc2c(cc1)cccc2)c1ccccc1)C(=O)O
• Title of publication: Stereoselective synthesis of 2-spirocyclopropyl-indolin-3-ones through cyclopropanation of aza-aurones with tosylhydrazones.
• Authors of publication: Pirovano, Valentina; Brambilla, Elisa; Riva, Marika; Leoni, Sara; Rizzato, Silvia; Garanzini, Davide; Abbiati, Giorgio; Rossi, Elisabetta
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 3925 - 3931
• a: 10.301 ± 0.002 Å
• b: 6.87 ± 0.001 Å
• c: 29.971 ± 0.006 Å
• α: 90°
• β: 97.272 ± 0.003°
• γ: 90°
• Cell volume: 2103.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No