Information card for entry 4036454

Structure parameters

• Formula: C10 H14 Br2 O3
• Calculated formula: C10 H14 Br2 O3
• SMILES: Br[C@]1(C)[C@@H]2COC[C@H]2[C@H](C(=O)O)C[C@H]1Br.Br[C@@]1(C)[C@H]2COC[C@@H]2[C@@H](C(=O)O)C[C@@H]1Br
• Title of publication: Medium-Ring Effects on the Endo/Exo Selectivity of the Organocatalytic Intramolecular Diels-Alder Reaction.
• Authors of publication: Hooper, Joel F.; James, Natalie C.; Bozkurt, Esra; Aviyente, Viktorya; White, Jonathan M.; Holland, Mareike C.; Gilmour, Ryan; Holmes, Andrew B.; Houk, K. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12058 - 12075
• a: 6.1597 ± 0.0012 Å
• b: 24.878 ± 0.005 Å
• c: 7.5576 ± 0.0015 Å
• α: 90°
• β: 111.066 ± 0.003°
• γ: 90°
• Cell volume: 1080.7 ± 0.4 ų
• Cell temperature: 130 ± 0.2 K
• Ambient diffraction temperature: 130 ± 0.2 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: 0.0372
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No