Information card for entry 7103198

Structure parameters

• Formula: C23 H25 Br O10
• Calculated formula: C23 H25 Br O10
• SMILES: COC(=O)C1=C([C@H](C(=O)OC)[C@@]2([C@H]([C@H]1C[C@@H](c1ccccc1Br)[C@@H]2C(=O)OC)C(=O)OC)O)O
• Title of publication: Controlling the formation of 1 out of 64 stereoisomers using organocatalysis.
• Authors of publication: Bertelsen, Søren; Johansen, Rasmus L; Jørgensen, Karl Anker
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 26
• Pages of publication: 3016 - 3018
• a: 15.9402 ± 0.0007 Å
• b: 15.9657 ± 0.0007 Å
• c: 18.6847 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4755.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No