Information card for entry 1519440

Structure parameters

• Formula: C28 H27 Br O4
• Calculated formula: C28 H27 Br O4
• SMILES: Brc1cc2C(=O)[C@]([C@H]3c4cc(oc4CCC3)c3ccccc3)(Cc2cc1)C(=O)OC(C)(C)C
• Title of publication: Diastereodivergent organocatalysis for the asymmetric synthesis of chiral annulated furans
• Authors of publication: Verrier, Charlie; Melchiorre, Paolo
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 4242
• a: 8.7857 ± 0.0006 Å
• b: 16.2342 ± 0.0007 Å
• c: 17.0357 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2429.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No