Information card for entry 1506205

Structure parameters

• Formula: C28 H23 Br O5
• Calculated formula: C28 H23 Br O5
• SMILES: Brc1ccc(C(=O)O[C@H]2[C@@H](Oc3ccc(OC)cc3)[C@H](OC2)/C=C/C#Cc2ccccc2)cc1
• Title of publication: Exploring skeletal diversity via ring contraction of glycal-derived scaffolds.
• Authors of publication: Yeager, Adam R.; Min, Geanna K.; Porco, Jr, John A; Schaus, Scott E.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 22
• Pages of publication: 5065 - 5068
• a: 6.0107 ± 0.0003 Å
• b: 15.0074 ± 0.0007 Å
• c: 25.3448 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2286.23 ± 0.19 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: 0.0456
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No