Information card for entry 7101417

Structure parameters

• Formula: C18 H18 O4
• Calculated formula: C18 H18 O4
• SMILES: O(C)C(=O)[C@H](c1ccccc1)[C@H](C(=O)OC)c1ccccc1.O(C)C(=O)[C@@H](c1ccccc1)[C@@H](C(=O)OC)c1ccccc1
• Title of publication: Copper Catalyzed Oxidation of Organozinc Halides
• Authors of publication: David Spring; David T. Blackwell; David J. Fox; Xianbin Su.; Kiyotaka Tanaka
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 37
• a: 8.9596 ± 0.0002 Å
• b: 17.7193 ± 0.0006 Å
• c: 10.0126 ± 0.0003 Å
• α: 90°
• β: 104.631 ± 0.002°
• γ: 90°
• Cell volume: 1538.03 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No