Information card for entry 1508284

Structure parameters

• Formula: C25 H21 B O5
• Calculated formula: C25 H21 B O5
• SMILES: C1(=O)C[C@@H]2OB(O[C@@H]2c2cc(O)c(C(=O)C)c(C)c12)c1ccc(cc1)c1ccccc1
• Title of publication: Biomimetic asymmetric synthesis of (R)-GTRI-02 and (3S,4R)-3,4-dihydroxy-3,4-dihydronaphthalen-1(2H)-ones.
• Authors of publication: Husain, Syed Masood; Schätzle, Michael A; Röhr, Caroline; Lüdeke, Steffen; Müller, Michael
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3600 - 3603
• a: 7.14747 ± 0.0001 Å
• b: 15.2642 ± 0.0002 Å
• c: 19.1468 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2088.92 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0682
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No