Information card for entry 7158743

Structure parameters

• Formula: C14 H16 Br2 O3
• Calculated formula: C14 H16 Br2 O3
• SMILES: Brc1cc(Br)cc(c1)[C@H](O)[C@](C(=O)OCC)(C=C)C.Brc1cc(Br)cc(c1)[C@@H](O)[C@@](C(=O)OCC)(C=C)C
• Title of publication: Reductive Coupling of Allenoates with Aldehydes Catalyzed by Halogenotin Hydride
• Authors of publication: Suzuki, Itaru; Hamada, Yuya; Uji, Yuki; Shibata, Ikuya
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 8.8184 ± 0.0001 Å
• b: 8.9121 ± 0.0002 Å
• c: 11.4521 ± 0.0001 Å
• α: 93.237 ± 0.001°
• β: 108.243 ± 0.001°
• γ: 115.398 ± 0.002°
• Cell volume: 752.85 ± 0.03 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No