Information card for entry 4028483

Structure parameters

• Formula: C16 H17 Br N2 O6
• Calculated formula: C16 H17 Br N2 O6
• SMILES: c12ccc(Br)cc1[C@]1(C(=O)N2)[C@@](O)(C)C[C@H](N(=O)=O)[C@H]1C(=O)OCC
• Title of publication: Asymmetric Synthesis of Congested Spiro-cyclopentaneoxindoles via an Organocatalytic Cascade Reaction
• Authors of publication: Artur Noole; Kaja Ilmarinen; Ivar Järving; Margus Lopp; Tõnis Kanger
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8117 - 8122
• a: 10.5504 ± 0.0007 Å
• b: 12.7378 ± 0.0009 Å
• c: 12.8597 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1728.2 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No