Information card for entry 7129287

Structure parameters

• Formula: C31 H38 O2
• Calculated formula: C31 H38 O2
• SMILES: Oc1c(cc([C@@H](c2ccccc2)[C@@H](c2ccccc2)CC(=O)C)cc1C(C)(C)C)C(C)(C)C.Oc1c(cc([C@H](c2ccccc2)[C@H](c2ccccc2)CC(=O)C)cc1C(C)(C)C)C(C)(C)C
• Title of publication: Iron Catalyzed Tandem Ring Opening/1,6-Conjugate Addition of Cyclopropanols with p-Quinone Methides: New Access to γ, γ -Diaryl Ketones
• Authors of publication: Murugan, Muthukrishnan; Shirsath, Sachin; Chandgude, Sagar M.
• Journal of publication: Chemical Communications
• Year of publication: 2021
• a: 5.8692 ± 0.0003 Å
• b: 11.1234 ± 0.0007 Å
• c: 20.1269 ± 0.0013 Å
• α: 97.223 ± 0.002°
• β: 90.009 ± 0.002°
• γ: 101.093 ± 0.002°
• Cell volume: 1278.81 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No