Information card for entry 1506494

Structure parameters

• Formula: C8 H8 Br I O3
• Calculated formula: C8 H8 Br I O3
• SMILES: I/C=C(C)/[C@H](O)[C@H]1OC(=O)C(=C1)Br.I/C=C(C)/[C@@H](O)[C@@H]1OC(=O)C(=C1)Br
• Title of publication: The Stille reaction in the synthesis of carotenoid butenolides: synthesis of 6'-epi-peridinin.
• Authors of publication: Vaz, Belén; Alvarez, Rosana; Brückner, Reinhard; de Lera, Angel R.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 545 - 548
• a: 8.0985 ± 0.0012 Å
• b: 10.4719 ± 0.0016 Å
• c: 12.3827 ± 0.0019 Å
• α: 90°
• β: 90.47 ± 0.003°
• γ: 90°
• Cell volume: 1050.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No