Information card for entry 1559125

Structure parameters

• Formula: C11 H18 N5 O4 P
• Calculated formula: C11 H18 N5 O4 P
• SMILES: P(=O)(O)(O)[O-].n1c(N(C)C2CC([NH3+])C2)c2c(nc1)[nH]cc2
• Title of publication: Development of a Nitrene-Type Rearrangement for the Commercial Route of the JAK1 Inhibitor Abrocitinib
• Authors of publication: Connor, Christina G.; DeForest, Jacob C.; Dietrich, Phil; Do, Nga M.; Doyle, Kevin M.; Eisenbeis, Shane; Greenberg, Elizabeth; Griffin, Sarah H.; Jones, Brian P.; Jones, Kris N.; Karmilowicz, Michael; Kumar, Rajesh; Lewis, Chad A.; McInturff, Emma L.; McWilliams, J. Christopher; Mehta, Ruchi; Nguyen, Bao D.; Rane, Anil M.; Samas, Brian; Sitter, Barbara J.; Ward, Howard W.; Webster, Mark E.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 6.5143 ± 0.0007 Å
• b: 26.599 ± 0.003 Å
• c: 7.9568 ± 0.0008 Å
• α: 90°
• β: 101.771 ± 0.008°
• γ: 90°
• Cell volume: 1349.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.721
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No