Information card for entry 4032287

Structure parameters

• Formula: C17 H19 Br O5
• Calculated formula: C17 H19 Br O5
• SMILES: Br[C@@H](Cc1ccccc1)[C@@](O)(C(=O)OCC)[C@@H]1C(=O)OC(=C1)C.Br[C@H](Cc1ccccc1)[C@](O)(C(=O)OCC)[C@H]1C(=O)OC(=C1)C
• Title of publication: Diastereoselective Organocatalytic Addition of α-Angelica Lactone to β-Halo-α-ketoesters.
• Authors of publication: Griswold, Jessica A.; Horwitz, Matthew A.; Leiva, Leslie V.; Johnson, Jeffrey S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 4
• Pages of publication: 2276 - 2280
• a: 7.1333 ± 0.0003 Å
• b: 20.0738 ± 0.001 Å
• c: 11.9472 ± 0.0006 Å
• α: 90°
• β: 97.605 ± 0.002°
• γ: 90°
• Cell volume: 1695.7 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0392
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No