Information card for entry 1546992

Structure parameters

• Formula: C29 H20 O2
• Calculated formula: C29 H20 O2
• SMILES: O=C1C=C(c2ccccc2)[C@@]2(Oc3c([C@]12c1ccccc1)cccc3)c1ccccc1.O=C1C=C(c2ccccc2)[C@]2(Oc3c([C@@]12c1ccccc1)cccc3)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: 19.2095 ± 0.0011 Å
• b: 8.4395 ± 0.0005 Å
• c: 27.5953 ± 0.0012 Å
• α: 90°
• β: 113.721 ± 0.003°
• γ: 90°
• Cell volume: 4095.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No