Information card for entry 7106789

Structure parameters

• Formula: C26 H22 Cl N O4
• Calculated formula: C26 H22 Cl N O4
• SMILES: c1(ccc(cc1)[C@@H]1[C@@]2([C@H]([C@H](C(=O)OC)N1)c1ccccc1)C(=O)c1ccccc1OC2)Cl
• Title of publication: Highly efficient construction of spirocyclic chromanone-pyrrolidines via Cu(I)/TF-BiphamPhos-catalyzed asymmetric 1,3-dipolar cycloaddition
• Authors of publication: Tang-Lin Liu; Zhao-Lin He; Chun-Jiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9600
• a: 9.96 ± 0.009 Å
• b: 12.124 ± 0.011 Å
• c: 18.738 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2263 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No