Information card for entry 4027960

Structure parameters

• Formula: C28 H28 Cl2 F N O4
• Calculated formula: C28 H28 Cl2 F N O4
• SMILES: Clc1ccc2[C@]3([C@H](C(=C[C@@H]3CC(C)(C)C)C(=O)OCC)c3c(F)c(Cl)ccc3)C(=O)N(C(=O)C)c2c1.Clc1ccc2[C@@]3([C@@H](C(=C[C@H]3CC(C)(C)C)C(=O)OCC)c3c(F)c(Cl)ccc3)C(=O)N(C(=O)C)c2c1
• 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: 10.5343 ± 0.0003 Å
• b: 10.9772 ± 0.0004 Å
• c: 23.3812 ± 0.0016 Å
• α: 90°
• β: 98.035 ± 0.007°
• γ: 90°
• Cell volume: 2677.2 ± 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: 0.0721
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No