Information card for entry 1506492

Structure parameters

• Formula: C13 H19 Br O3
• Calculated formula: C13 H19 Br O3
• SMILES: BrC=C=C1[C@](O)(C[C@@H](OC(=O)C)CC1(C)C)C
• 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: 7.9727 ± 0.0008 Å
• b: 12.991 ± 0.0013 Å
• c: 15.0747 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1561.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1335
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No