Information card for entry 4027959

Structure parameters

• 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)c2ccc(Cl)cc2N(C(=O)C)C3=O)ccc1.Clc1c(F)c([C@H]2[C@@]3([C@@H](C=C2C(=O)OCC)CC(C)(C)C)c2ccc(Cl)cc2N(C(=O)C)C3=O)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: 10.868 ± 0.002 Å
• b: 10.96 ± 0.003 Å
• c: 12.176 ± 0.003 Å
• α: 81.087 ± 0.003°
• β: 72.553 ± 0.005°
• γ: 74.45 ± 0.004°
• Cell volume: 1328.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No