Information card for entry 4134377

Structure parameters

• Common name: Marek155b (Veeru)
• Formula: C30 H44 F2 O4
• Calculated formula: C30 H44 F2 O4
• SMILES: CCOC(=O)[C@@H](/C=C/c1ccc(/C=C/[C@@H](C(=O)OCC)[C@@](F)(C)CCCC)cc1)[C@](F)(C)CCCC
• Title of publication: Nucleophilic Substitution at Quaternary Carbon Stereocenters.
• Authors of publication: Lanke, Veeranjaneyulu; Marek, Ilan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 12
• Pages of publication: 5543 - 5548
• a: 5.893 ± 0.004 Å
• b: 9.976 ± 0.007 Å
• c: 13.552 ± 0.006 Å
• α: 108.412 ± 0.002°
• β: 94.764 ± 0.001°
• γ: 104.611 ± 0.003°
• Cell volume: 719.9 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No