Information card for entry 4130712

Structure parameters

• Common name: Y-PT
• Chemical name: toste138
• Formula: C25 H21 Br O2
• Calculated formula: C25 H21 Br O2
• SMILES: [C@@]12(C[C@H](c3c(c4CCCCc4cc3)O1)c1cc(ccc1O2)Br)c1ccccc1
• Title of publication: Biomimetic Approach to the Catalytic Enantioselective Synthesis of Flavonoids.
• Authors of publication: Yang, Zhenyu; He, Ying; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 31
• Pages of publication: 9775 - 9778
• a: 7.087 ± 0.0006 Å
• b: 9.4712 ± 0.0008 Å
• c: 14.736 ± 0.0013 Å
• α: 90°
• β: 95.033 ± 0.002°
• γ: 90°
• Cell volume: 985.3 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No