Information card for entry 4021695

Structure parameters

• Formula: C13 H13 Br O3
• Calculated formula: C13 H13 Br O3
• SMILES: Brc1ccc(cc1)[C@H]1OC(=O)C=C(OC)[C@@H]1C
• Title of publication: Highly Enantio- and Diastereoselective Brassard Type Hetero-Diels-Alder Approach to 5-Methyl-Containing α,β-Unsaturated δ-Lactones
• Authors of publication: Lili Lin; Qian Fan; Bo Qin; Xiaoming Feng
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4141 - 4146
• a: 6.05 ± 0.001 Å
• b: 9.625 ± 0.002 Å
• c: 21.19 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1233.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1337
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No