Information card for entry 4516232

Structure parameters

• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: O1C(=O)C[C@H]([C@@H]1C)c1cc2ccccc2cc1
• 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: 6.1306 ± 0.0003 Å
• b: 7.3825 ± 0.0003 Å
• c: 25.8514 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1170.01 ± 0.09 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: 0.0277
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections: 0.0703
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No