Information card for entry 1546780

Structure parameters

• Formula: C21 H29 F O2
• Calculated formula: C21 H29 F O2
• SMILES: F[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C.C1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3C[C@H](F)[C@@]2([C@H]1C(=O)C)C)C
• Title of publication: Ketones as Directing Groups in Photocatalytic sp3 C-H Fluorination
• Authors of publication: Bume, Desta Doro; Pitts, Cody Ross; Ghorbani, Fereshte; Harry, Stefan Andrew; Capilato, Joseph N.; Siegler, Maxime A.; Lectka, Thomas
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.91998 ± 0.00013 Å
• b: 18.73733 ± 0.00015 Å
• c: 7.59349 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1838.28 ± 0.03 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No