Information card for entry 7247295

Structure parameters

• Formula: C11 H13 Br O3
• Calculated formula: C11 H13 Br O3
• SMILES: Br[C@@]12O[C@@]3([C@H](C1)CO[C@H]3OCC=C)C=C2.Br[C@]12O[C@]3([C@@H](C1)CO[C@@H]3OCC=C)C=C2
• Title of publication: Efficient synthesis of fully renewable, furfural-derived building blocks <i>via</i> formal Diels-Alder cycloaddition of atypical addends.
• Authors of publication: Cioc, Răzvan C; Harsevoort, Eva; Lutz, Martin; Bruijnincx, Pieter C. A.
• Journal of publication: Green chemistry : an international journal and green chemistry resource : GC
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 23
• Pages of publication: 9689 - 9694
• a: 5.8474 ± 0.0004 Å
• b: 9.4994 ± 0.0005 Å
• c: 11.3086 ± 0.0006 Å
• α: 107.71 ± 0.004°
• β: 98.149 ± 0.004°
• γ: 105.204 ± 0.004°
• Cell volume: 560.43 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No