Information card for entry 1529880

Structure parameters

• Formula: C12 H13 Br O3
• Calculated formula: C12 H13 Br O3
• SMILES: Br[C@H]1[C@@H](O[C@@H](C1)c1ccccc1)OC(=O)C.Br[C@@H]1[C@H](O[C@H](C1)c1ccccc1)OC(=O)C
• Title of publication: Diastereoselective, Zinc-Catalyzed Alkynylation of α-Bromo Oxocarbenium Ions.
• Authors of publication: Haidzinskaya, Tatsiana; Kerchner, Hilary A.; Liu, Jixin; Watson, Mary P.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3857 - 3859
• a: 5.7983 ± 0.0001 Å
• b: 8.1321 ± 0.0002 Å
• c: 24.8527 ± 0.0006 Å
• α: 90°
• β: 90.153 ± 0.001°
• γ: 90°
• Cell volume: 1171.86 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No