Information card for entry 1503243

Structure parameters

• Formula: C22 H22 Br N O4
• Calculated formula: C22 H22 Br N O4
• SMILES: Brc1ccc(cc1)C1=C([C@H]([C@H](N(=O)=O)[C@H]1CCC)c1ccc(OC)cc1)C=O.Brc1ccc(cc1)C1=C([C@@H]([C@@H](N(=O)=O)[C@@H]1CCC)c1ccc(OC)cc1)C=O
• Title of publication: Sequential organocatalytic Stetter and Michael-Aldol condensation reaction: asymmetric synthesis of fully substituted cyclopentenes via a [1 + 2 + 2] annulation strategy.
• Authors of publication: Hong, Bor-Cherng; Dange, Nitin S.; Hsu, Che-Sheng; Liao, Ju-Hsiou
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4812 - 4815
• a: 14.506 ± 0.0014 Å
• b: 12.0613 ± 0.0012 Å
• c: 25.6865 ± 0.0018 Å
• α: 90°
• β: 113.7 ± 0.004°
• γ: 90°
• Cell volume: 4115.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0885
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No