Information card for entry 1514358

Structure parameters

• Formula: C42 H44 O4
• Calculated formula: C42 H44 O4
• SMILES: Cc1ccc(cc1)/C=C1/C(=C(c2ccccc2)\OC(=O)C(C)(C)C)[C@@H]([C@]1(OC(=O)C(C)(C)C)c1ccccc1)c1ccc(cc1)C.Cc1ccc(cc1)/C=C1/C(=C(c2ccccc2)\OC(=O)C(C)(C)C)[C@H]([C@@]1(OC(=O)C(C)(C)C)c1ccccc1)c1ccc(cc1)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: 10.9837 ± 0.0005 Å
• b: 18.0724 ± 0.0007 Å
• c: 19.9386 ± 0.0008 Å
• α: 68.9726 ± 0.0012°
• β: 81.9783 ± 0.0013°
• γ: 89.7507 ± 0.0013°
• Cell volume: 3653.7 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No