Information card for entry 4025028

Structure parameters

• Formula: C14 H13 Cl O4
• Calculated formula: C14 H13 Cl O4
• SMILES: O1C(OC(=O)C(=C(c2cc(ccc2)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: 7.3779 ± 0.0004 Å
• b: 22.607 ± 0.0012 Å
• c: 7.9039 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1318.31 ± 0.12 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 180 ± 1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No