Information card for entry 1514356

Structure parameters

• Formula: C42 H44 O4
• Calculated formula: C42 H44 O4
• SMILES: Cc1ccc(cc1)[C@H]1[C@H](c2ccc(cc2)C)C(=C(c2ccccc2)/OC(=O)C(C)(C)C)/C1=C(c1ccccc1)\OC(=O)C(C)(C)C.Cc1ccc(cc1)[C@@H]1[C@@H](c2ccc(cc2)C)C(=C(c2ccccc2)/OC(=O)C(C)(C)C)/C1=C(c1ccccc1)\OC(=O)C(C)(C)C
• Title of publication: Ambient Intermolecular [2 + 2] Cycloaddition: An Example of Carbophilicity and Oxophilicity Competition in Au/Ag Catalysis.
• Authors of publication: Su, Yijin; Zhang, Yanwei; Akhmedov, Novruz G.; Petersen, Jeffrey L.; Shi, Xiaodong
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2478 - 2481
• a: 22.1827 ± 0.0005 Å
• b: 14.2629 ± 0.0003 Å
• c: 12.1482 ± 0.0003 Å
• α: 90°
• β: 106.072 ± 0.0012°
• γ: 90°
• Cell volume: 3693.34 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No