Information card for entry 4516231

Structure parameters

• Formula: C12 H14 O2
• Calculated formula: C12 H14 O2
• SMILES: O1C(=O)C[C@H]([C@@H]1C)c1ccc(cc1)C
• Title of publication: Stereoconvergent Conjugate Addition of Arylboronic Acids to α-Angelica Lactone Derivatives: Synthesis of Stereochemically Complex γ-Butyrolactones
• Authors of publication: Griswold, Jessica A.; Johnson, Jeffrey S.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11614
• a: 6.1055 ± 0.0002 Å
• b: 7.4185 ± 0.0003 Å
• c: 22.4266 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1015.78 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• 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: 0.0338
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0352
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No