Information card for entry 4035936

Structure parameters

• Formula: C13 H20 Br F O5
• Calculated formula: C13 H19 Br F O5
• SMILES: Br[C@](F)(C(=O)OCC)[C@H](O)[C@@H]1OC2(OC1)CCCCC2
• Title of publication: Synthesis of ABBV-168, a 2'-Bromouridine for the Treatment of Hepatitis C.
• Authors of publication: Voight, Eric A.; Brown, Brian S.; Greszler, Stephen N.; Halvorsen, Geoff T.; Zhao, Gang; Kruger, Albert W.; Hartung, John; Lukin, Kirill A.; Martinez, Steven R.; Moschetta, Eric G.; Tudesco, Michael T.; Ide, Nathan D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 8
• Pages of publication: 4723 - 4734
• a: 5.81 ± 0.003 Å
• b: 10.115 ± 0.006 Å
• c: 25.579 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1503.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No