Information card for entry 7106402

Structure parameters

• Formula: C25 H19 Br Cl N O6
• Calculated formula: C25 H19 Br Cl N O6
• SMILES: Brc1ccc(cc1)COC(=O)C(=C\[C@H](CN(=O)=O)c1ccc(Cl)cc1)\OC(=O)c1ccccc1
• Title of publication: Asymmetric organocatalytic cascade Michael/hemiketalization/retro-Henry reaction of B,Y-unsaturated ketoesters with a-nitroketones
• Authors of publication: Yaojun Gao; Qiao Ren; Woon-Yew Siau; Jian Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 5819
• a: 6.0482 ± 0.0002 Å
• b: 15.3621 ± 0.0006 Å
• c: 24.9148 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2314.91 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0462
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No