Information card for entry 4134550

Structure parameters

• Common name: MRM-2-013
• Chemical name: MRM-2-013
• Formula: C18 H16 F6 O7 S
• Calculated formula: C18 H16 F6 O7 S
• SMILES: S(=O)(=O)(OC1=C(c2ccc(OC(F)(F)F)cc2)[C@]2(O)[C@@](C1=O)(C)COC2(C)C)C(F)(F)F.S(=O)(=O)(OC1=C(c2ccc(OC(F)(F)F)cc2)[C@@]2(O)[C@](C1=O)(C)COC2(C)C)C(F)(F)F
• Title of publication: SeO₂-Mediated Oxidative Transposition of Pauson-Khand Products.
• Authors of publication: Dibrell, Sara E.; Maser, Michael R.; Reisman, Sarah E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.0928 ± 0.0003 Å
• b: 9.2223 ± 0.0005 Å
• c: 35.161 ± 0.002 Å
• α: 90°
• β: 91.673 ± 0.002°
• γ: 90°
• Cell volume: 1974.84 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No