Information card for entry 1542524

Structure parameters

• Formula: C15 H13 Br O2
• Calculated formula: C15 H13 Br O2
• SMILES: Brc1ccc(cc1)[C@H]1C(=CC(=C[C@@H]1C)C=O)C=O
• Title of publication: Oxadendralenes in asymmetric organocatalysis for the construction of tetrahydroisochromenes
• Authors of publication: Hammer, Niels; Leth, Lars A.; Stiller, Julian; Jensen, Magnus E.; Jørgensen, Karl Anker
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3649
• a: 6.1506 ± 0.0018 Å
• b: 7.564 ± 0.002 Å
• c: 28.362 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.047
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No