Information card for entry 4022796

Structure parameters

• Formula: C14 H12 Cr O4
• Calculated formula: C14 H12 Cr O4
• SMILES: [c]123[c]4([cH]5[cH]6[cH]7[cH]1[Cr]34567(C#[O])(C#[O])C#[O])C[C@H](C(=C)C)O2
• Title of publication: Stereoselective Syntheses of the 2-Isopropenyl-2,3-dihydrobenzofuran Nucleus: Potential Chiral Building Blocks for the Syntheses of Tremetone, Hydroxytremetone, and Rotenone
• Authors of publication: Stephen C. Pelly; Sameshnee Govender; Manuel A. Fernandes; Hans-Günther Schmalz; Charles B. de Koning
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2857 - 2864
• a: 8.3398 ± 0.0001 Å
• b: 8.3398 ± 0.0001 Å
• c: 37.0388 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2576.13 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No