Information card for entry 4027958

Structure parameters

• Chemical name: Ethyl 1'-acetyl-6'-chloro-2-(3-chloro-2-fluorophenyl)-5-neopentyl-2' -oxospiro[cyclopent[3]ene-1,3'-indoline]-3-carboxylate
• Formula: C28 H28 Cl2 F N O4
• Calculated formula: C28 H28 Cl2 F N O4
• SMILES: Clc1c(F)c([C@@H]2[C@@]3([C@@H](C=C2C(=O)OCC)CC(C)(C)C)C(=O)N(c2c3ccc(Cl)c2)C(=O)C)ccc1.Clc1c(F)c([C@H]2[C@]3([C@H](C=C2C(=O)OCC)CC(C)(C)C)C(=O)N(c2c3ccc(Cl)c2)C(=O)C)ccc1
• Title of publication: Phosphine-Catalyzed Synthesis of 3,3-Spirocyclopenteneoxindoles from γ-Substituted Allenoates: Systematic Studies and Targeted Applications
• Authors of publication: Catherine Gomez; Maxime Gicquel; Jean-Christophe Carry; Laurent Schio; Pascal Retailleau; Arnaud Voituriez; Angela Marinetti
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1488 - 1496
• a: 12.8738 ± 0.0009 Å
• b: 23.8897 ± 0.0004 Å
• c: 8.9217 ± 0.0001 Å
• α: 90°
• β: 101.111 ± 0.007°
• γ: 90°
• Cell volume: 2692.4 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0676
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No