Information card for entry 7126209

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: O[C@@]12CCCC(=O)[C@@]1(Cc1ccccc21)C
• Title of publication: Nickel-catalyzed intramolecular desymmetrization addition of aryl halides to 1,3-diketones.
• Authors of publication: Zhou, Pan; Xu, Tao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 59
• Pages of publication: 8194 - 8197
• a: 8.4235 ± 0.0005 Å
• b: 10.6627 ± 0.0007 Å
• c: 12.6898 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1139.76 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No