Information card for entry 1546994

Structure parameters

• Formula: C31 H24 O2
• Calculated formula: C31 H24 O2
• SMILES: O1c2ccccc2[C@]2(C(=O)C=C([C@@]12c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1.O1c2ccccc2[C@@]2(C(=O)C=C([C@]12c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1
• Title of publication: From Simple to Complex: Rhodium(III)-Catalyzed C-C Bond Cleavage and C-H Bond Functionalization for the Synthesis of 3a,8b-Dihydro-1H-cyclopenta[b]benzofuran-1-ones.
• Authors of publication: Guo, Guiyu; Wan, Saihong; Si, Xiaodong; Jiang, Qijian; Jia, Yuanyuan; Yang, Luo; Zhou, Wang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5026 - 5029
• a: 9.6575 ± 0.001 Å
• b: 16.1093 ± 0.0016 Å
• c: 15.3346 ± 0.0016 Å
• α: 90°
• β: 103.579 ± 0.002°
• γ: 90°
• Cell volume: 2319 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0541
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No