Information card for entry 4518731

Structure parameters

• Formula: C26 H20 O3
• Calculated formula: C26 H20 O3
• SMILES: C1(c2coc(c2c2c1cccc2)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C
• Title of publication: Gold-Catalyzed [5,5]-Rearrangement
• Authors of publication: Hu, Chao; Farshadfar, Kaveh; Dietl, Martin C.; Cervantes-Reyes, Alejandro; Wang, Tao; Adak, Tapas; Rudolph, Matthias; Rominger, Frank; Li, Jun; Ariafard, Alireza; Hashmi, A. Stephen K.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 6510 - 6518
• a: 19.1548 ± 0.0006 Å
• b: 14.4591 ± 0.0004 Å
• c: 21.2542 ± 0.0006 Å
• α: 90°
• β: 104.153 ± 0.002°
• γ: 90°
• Cell volume: 5707.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1329
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No