Information card for entry 4079626

Structure parameters

• Formula: C26 H26 Br N O6
• Calculated formula: C26 H26 Br N O6
• SMILES: Brc1ccc(CNC(=O)C(=O)[C@@H]2[C@H](C(C[C@@H]2C=C)(C(=O)OC)C(=O)OC)c2ccccc2)cc1
• Title of publication: Palladium-Catalyzed Asymmetric Formal [3+2] Cycloaddition of Vinyl Cyclopropanes and β,γ-Unsaturated α-Keto Esters: An Effective Route to Highly Functionalized Cyclopentanes
• Authors of publication: Mei, Liang-yong; Wei, Yin; Xu, Qin; Shi, Min
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7591
• a: 8.3567 ± 0.0006 Å
• b: 10.0489 ± 0.0007 Å
• c: 30.09 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No