Information card for entry 1502470

Structure parameters

• Chemical name: (R,Z)-1-(4-bromophenyl)-4,4-dimethyl-3-[(5-oxofuran- 2(5H)-ylidene)]pentyl (1R,2S,5R)-2-isopropyl-5-methyl cyclohexyl carbonate
• Formula: C28 H37 Br O5
• Calculated formula: C28 H37 Br O5
• SMILES: [C@@H](CC(=C\1C=CC(=O)O1)\C(C)(C)C)(c1ccc(cc1)Br)OC(=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C
• Title of publication: Catalytic, asymmetric hypervinylogous Mukaiyama aldol reactions of extended furan-based silyl enolates.
• Authors of publication: Curti, Claudio; Battistini, Lucia; Sartori, Andrea; Lodola, Alessio; Mor, Marco; Rassu, Gloria; Pelosi, Giorgio; Zanardi, Franca; Casiraghi, Giovanni
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 4738 - 4741
• a: 23.426 ± 0.002 Å
• b: 18.992 ± 0.002 Å
• c: 6.205 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2760.6 ± 0.4 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: 0.0677
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No