Information card for entry 7108634

Structure parameters

• Formula: C14 H19 Cl O4
• Calculated formula: C14 H19 Cl O4
• SMILES: ClC(=C(C)C)[C@@H]1C(=C(C[C@@]1(C(=O)OC)C(=O)O)C)C.ClC(=C(C)C)[C@H]1C(=C(C[C@]1(C(=O)OC)C(=O)O)C)C
• Title of publication: Lewis acid-catalyzed unexpected selective C-C bond cleavage: an efficient and mild construction of cyclopentenes
• Authors of publication: Qiong Yu; Shengming Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11784
• a: 10.49 ± 0.0003 Å
• b: 14.2863 ± 0.0004 Å
• c: 20.8403 ± 0.0006 Å
• α: 90°
• β: 99.811 ± 0.001°
• γ: 90°
• Cell volume: 3077.52 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1889
• Weighted residual factors for all reflections included in the refinement: 0.2146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No