Information card for entry 7153424

Structure parameters

• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: O=C1[C@H]2CC[C@@H]([C@H]1CC(=O)c1ccc(OC)cc1)C2.O=C1[C@@H]2CC[C@H]([C@@H]1CC(=O)c1ccc(OC)cc1)C2
• Title of publication: Benzoyl radicals from (hetero)aromatic aldehydes. Decatungstate photocatalyzed synthesis of substituted aromatic ketones.
• Authors of publication: Ravelli, Davide; Zema, Michele; Mella, Mariella; Fagnoni, Maurizio; Albini, Angelo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 18
• Pages of publication: 4158 - 4164
• a: 10.0252 ± 0.0006 Å
• b: 6.6763 ± 0.0004 Å
• c: 20.0548 ± 0.0012 Å
• α: 90°
• β: 93.224 ± 0.001°
• γ: 90°
• Cell volume: 1340.17 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1102
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No