Information card for entry 4107620

Structure parameters

• Common name: TF09-126
• Chemical name: (R)-ethyl 1-[1-(4-bromophenyl)vinyl]-2-oxocyclopentanecarboxylate
• Formula: C16 H17 Br O3
• Calculated formula: C16 H17 Br O3
• SMILES: [C@@]1(C(=O)CCC1)(C(=O)OCC)C(=C)c1ccc(cc1)Br
• Title of publication: Construction of a Chiral Quaternary Carbon Center by Indium-Catalyzed Asymmetric α-Alkenylation of β-Ketoesters
• Authors of publication: Taisuke Fujimoto; Kohei Endo; Hayato Tsuji; Masaharu Nakamura; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4492 - 4496
• a: 7.249 ± 0.003 Å
• b: 8.065 ± 0.003 Å
• c: 25.055 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.8 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0233
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No