Information card for entry 4022615

Structure parameters

• Formula: C23 H27 F3 O4
• Calculated formula: C23 H27 F3 O4
• SMILES: FC(F)(F)[C@](OC)(c1ccccc1)C(=O)O[C@H]1C(=C2[C@](CC1)(C)C(=O)CCCC2)C
• Title of publication: Amino Acid Mediated Intramolecular Asymmetric Aldol Reaction to Construct a New Chiral Bicyclic Enedione Containing a Seven-Membered Ring: Remarkable Inversion of Enantioselectivity Compared to the Six-Membered Ring
• Authors of publication: Takashi Nagamine; Kohei Inomata; Yasuyuki Endo; Leo A. Paquette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 123 - 131
• a: 8.8455 ± 0.0008 Å
• b: 12.1404 ± 0.0011 Å
• c: 10.2121 ± 0.0009 Å
• α: 90°
• β: 101.764 ± 0.001°
• γ: 90°
• Cell volume: 1073.62 ± 0.17 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No