Information card for entry 1547059

Structure parameters

• Formula: C18 H15 Br O5
• Calculated formula: C18 H15 Br O5
• SMILES: Brc1ccc(cc1)C[C@@]1(C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@]2(C(=O)O1)O)C
• Title of publication: Catalytic Asymmetric Desymmetrization of Cyclopentendiones via Diels-Alder Reaction of 3-Hydroxy-2-pyrones: Construction of Multifunctional Bridged Tricyclic Lactones.
• Authors of publication: Shi, Li-Min; Dong, Wu-Wei; Tao, Hai-Yan; Dong, Xiu-Qin; Wang, Chun-Jiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 17
• Pages of publication: 4532 - 4535
• a: 6.5833 ± 0.0014 Å
• b: 9.956 ± 0.002 Å
• c: 24.64 ± 0.005 Å
• α: 90°
• β: 95.324 ± 0.004°
• γ: 90°
• Cell volume: 1608 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No