Information card for entry 4104220

Structure parameters

• Common name: MeOlBrEta
• Chemical name: (3Z,5E,8S,11E,14S)-5-(4-Bromobenzoyl)-4-ethyl-8,14- dimethyloxacyclotetradeca-3,5,11-trien-2-one
• Formula: C24 H29 Br O3
• Calculated formula: C24 H29 Br O3
• SMILES: O1C(=O)/C=C(\C(=C/C[C@H](CC/C=C/C[C@@H]1C)C)C(=O)c1ccc(cc1)Br)CC
• Title of publication: Gold(I)-Catalyzed Coupling Reactions for the Synthesis of Diverse Small Molecules Using the Build/Couple/Pair Strategy
• Authors of publication: Tuoping Luo; Stuart L. Schreiber
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5667 - 5674
• a: 7.9321 ± 0.0002 Å
• b: 14.3792 ± 0.0003 Å
• c: 19.7073 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2247.76 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No