Information card for entry 4513996

Structure parameters

• Formula: C16 H17 Br O5
• Calculated formula: C16 H17 Br O5
• SMILES: BrC1=C2[C@@]3([C@H](C(=O)C)C[C@H]1[C@]1(OC(=O)CO1)C3=O)CCCC2
• Title of publication: Enantioselective Synthesis of Masked Benzoquinones Using Designer Chiral Hypervalent Organoiodine(III) Catalysis
• Authors of publication: Uyanik, Muhammet; Sasakura, Niiha; Mizuno, Masahiro; Ishihara, Kazuaki
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 872
• a: 9.4351 ± 0.0016 Å
• b: 12.256 ± 0.002 Å
• c: 13.14 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1519.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No