Information card for entry 4035937

Structure parameters

• Formula: C9 H10 Br F N2 O5
• Calculated formula: C9 H10 Br F N2 O5
• SMILES: Br[C@@]1(F)[C@H](O)[C@H](O[C@H]1N1C(=O)NC(=O)C=C1)CO
• 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: 17.659 ± 0.0015 Å
• b: 17.659 ± 0.0015 Å
• c: 14.3682 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4480.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No