Information card for entry 7246049

Structure parameters

• Formula: C13 H25 N O7 S
• Calculated formula: C13 H25 N O7 S
• SMILES: [C@H]1(CC[C@H](CO1)[NH3+])CO.c1(ccc(cc1)S(=O)(=O)[O-])C.O.O
• Title of publication: Utilizing biocatalysis and a sulfolane-mediated reductive acetal opening to access nemtabrutinib from cyrene
• Authors of publication: Kuhl, Nadine; Turnbull, Ben W. H.; Ji, Yining; Larson, Reed T.; Shevlin, Michael; Prier, Christopher K.; Chung, Cheol K.; Desmond, Richard; Guetschow, Erik; He, Cyndi Qixin; Itoh, Tetsuji; Kuethe, Jeffrey T.; Newman, Justin A.; Reibarkh, Mikhail; Rivera, Nelo R.; Shang, Gao; Wang, Zhixun; Zewge, Daniel; Thaisrivongs, David A.
• Journal of publication: Green Chemistry
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 606 - 613
• a: 7.9459 ± 0.0009 Å
• b: 13.5525 ± 0.0012 Å
• c: 15.5352 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1672.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0329
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No