Information card for entry 4027956

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(c2c1)C(=O)C.Clc1ccc2[C@@]3([C@@H](C(=C[C@@H]3CC(C)(C)C)C(=O)OCC)c3c(F)c(Cl)ccc3)C(=O)N(c2c1)C(=O)C
• 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: 9.972 ± 0.0003 Å
• b: 10.748 ± 0.0003 Å
• c: 12.86 ± 0.0004 Å
• α: 84.94 ± 0.0017°
• β: 83.24 ± 0.0016°
• γ: 75.82 ± 0.0018°
• Cell volume: 1324.51 ± 0.07 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: 0.0776
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No