Information card for entry 1504847

Structure parameters

• Formula: C14 H13 Br O4
• Calculated formula: C14 H13 Br O4
• SMILES: Brc1ccc(C2=C[C@H](C(=O)OCC)CC(=O)O2)cc1
• Title of publication: Chiral NHC-catalyzed oxodiene Diels-Alder reactions with alpha-chloroaldehyde bisulfite salts.
• Authors of publication: He, Ming; Beahm, Brendan J.; Bode, Jeffrey W.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 17
• Pages of publication: 3817 - 3820
• a: 5.271 ± 0.002 Å
• b: 15.344 ± 0.006 Å
• c: 17.466 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1412.6 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2382
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No