Information card for entry 7157427

Structure parameters

• Formula: C28 H28 O2 S
• Calculated formula: C28 H28 O2 S
• SMILES: s1c(cc2c1cccc2)C[C@H](C(=O)OC(C)(C)C)Cc1ccc(c2ccccc2)cc1
• Title of publication: Chiral diene-promoted room temperature conjugate arylation: highly enantioselective synthesis of substituted chiral phenylalanine derivatives and α,α-di(arylmethyl)acetates.
• Authors of publication: Chen, Jian-Ping; Xu, Ming-Hua
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4569 - 4574
• a: 6.0742 ± 0.0007 Å
• b: 8.6056 ± 0.001 Å
• c: 43.665 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2282.5 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No