Information card for entry 4021916

Structure parameters

• Formula: C14 H15 Br O5
• Calculated formula: C14 H15 Br O5
• SMILES: Br[C@]12[C@@H]3[C@H]4C[C@H](C=C3[C@@H](OC2=O)C[C@@H]1OC4)C(=O)OC.Br[C@@]12[C@H]3[C@@H]4C[C@@H](C=C3[C@H](OC2=O)C[C@H]1OC4)C(=O)OC
• Title of publication: Tandem Diels-Alder Cycloadditions of 2-Pyrone-5-acrylates for the Efficient Synthesis of Novel Tetracyclolactones
• Authors of publication: Soo-Im Chung; Joobeom Seo; Cheon-Gyu Cho
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6701 - 6704
• a: 7.9412 ± 0.0009 Å
• b: 12.6199 ± 0.0014 Å
• c: 13.4644 ± 0.0015 Å
• α: 90°
• β: 100.658 ± 0.002°
• γ: 90°
• Cell volume: 1326.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No