Information card for entry 4025039

Structure parameters

• Formula: C17 H19 Cl O4
• Calculated formula: C17 H19 Cl O4
• SMILES: Clc1c2CC[C@@](C3C(=O)OC(OC3=O)(C)C)(c2ccc1)CC
• Title of publication: Asymmetric Synthesis of All-Carbon Benzylic Quaternary Stereocenters via Conjugate Addition to Alkylidene and Indenylidene Meldrum's Acids
• Authors of publication: Ashraf Wilsily; Eric Fillion
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8583 - 8594
• a: 6.3016 ± 0.0001 Å
• b: 13.5401 ± 0.0005 Å
• c: 18.7259 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1597.77 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No