Information card for entry 4025032

Structure parameters

• Formula: C14 H12 Cl2 O4
• Calculated formula: C14 H12 Cl2 O4
• SMILES: O1C(OC(=O)/C(=C(/c2cc(cc(c2)Cl)Cl)C)C1=O)(C)C
• 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: 7.5024 ± 0.0003 Å
• b: 7.9694 ± 0.0003 Å
• c: 12.8485 ± 0.0004 Å
• α: 74.347 ± 0.001°
• β: 77.51 ± 0.001°
• γ: 77.066 ± 0.001°
• Cell volume: 710.94 ± 0.04 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No