Information card for entry 4101790

Structure parameters

• Formula: C23 H21 Br O5
• Calculated formula: C23 H21 Br O5
• SMILES: Brc1cc(ccc1)COc1ccc(cc1)[C@@H](C#CC)C1C(=O)OC(OC1=O)(C)C
• Title of publication: Practical Asymmetric Conjugate Alkynylation of Meldrum's Acid-Derived Acceptors: Access to Chiral β-Alkynyl Acids
• Authors of publication: Sheng Cui; Shawn D. Walker; Jacqueline C. S. Woo; Christopher J. Borths; Herschel Mukherjee; Maosheng J. Chen; Margaret M. Faul
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 436 - 437
• a: 5.5536 ± 0.0001 Å
• b: 8.6287 ± 0.0002 Å
• c: 42.4623 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.81 ± 0.07 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: 0.0477
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No