Information card for entry 4037102

Structure parameters

• Formula: C23 H24 B F O3
• Calculated formula: C23 H24 B F O3
• SMILES: C1(F)[C@@H]2CC[C@H]1[C@]13[C@]4([C]5(=[C]6([C@]([C@]21C(=O)OC3=O)(C)[B]456c1ccccc1)C)C)C
• Title of publication: A C-F Bond Directed Diels-Alder Reaction.
• Authors of publication: Struble, Mark D.; Guan, Liangyu; Siegler, Maxime A.; Lectka, Thomas
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 17
• Pages of publication: 8087 - 8090
• a: 27.402 ± 0.0003 Å
• b: 7.49537 ± 0.00006 Å
• c: 20.0684 ± 0.0002 Å
• α: 90°
• β: 111.423 ± 0.0012°
• γ: 90°
• Cell volume: 3837.03 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0407
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No