Information card for entry 4037371

Structure parameters

• Chemical name: (3R*,4S*)-3-methyl-4-(5-((trimethylsilyl)oxy)-5H-dibenzo[a,d][7]annulen- 5-yl)chroman-2-one
• Formula: C28 H28 O3 Si
• Calculated formula: C28 H28 O3 Si
• SMILES: O1C(=O)[C@H](C)[C@H](C2(O[Si](C)(C)C)c3ccccc3C=Cc3ccccc23)c2ccccc12
• Title of publication: Electroreductive Intermolecular Coupling of Coumarins with Benzophenones: Synthesis of 4-(2-Hydroxyphenyl)-5,5-diaryl-γ-butyrolactones, 2-(2,2-Diaryl-2,3-dihydrobenzofuran-3-yl)acetic Acids, and 4-(Diarylmethyl)coumarins.
• Authors of publication: Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 22
• Pages of publication: 11043 - 11056
• a: 10.3861 ± 0.001 Å
• b: 10.3861 ± 0.001 Å
• c: 19.4684 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1818.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No