Information card for entry 4026500

Structure parameters

• Formula: C22 H20 Br2 O4
• Calculated formula: C22 H20 Br2 O4
• SMILES: Brc1ccc(cc1)[C@@H]1[C@H](C=O)[C@H](C(=C(O)C1)C(=O)OCC)c1ccc(Br)cc1
• Title of publication: A General Organocatalyzed Michael-Michael Cascade Reaction Generates Functionalized Cyclohexenes
• Authors of publication: Patrick G. McGarraugh; Joshua H. Jones; Stacey E. Brenner-Moyer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6309 - 6319
• a: 8.095 ± 0.0009 Å
• b: 12.6448 ± 0.0014 Å
• c: 20.093 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2056.7 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 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 significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No