Information card for entry 1571407

Structure parameters

• Chemical name: (3R,5S)-5-([1,1'-biphenyl]-4-ylmethyl)-3-methylpyrrolidin-2-one
• Formula: C18 H19 N O
• Calculated formula: C18 H19 N O
• Title of publication: Synthesis of a sacubitril precursor via the construction of one-pot chemoenzymatic cascades
• Authors of publication: Chen, Long; Qu, Ge; Cai, Zhiqiang; Yuan, Bo; Sun, Zhoutong
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 2817 - 2824
• a: 10.6039 ± 0.0003 Å
• b: 8.8338 ± 0.0002 Å
• c: 15.3191 ± 0.0003 Å
• α: 90°
• β: 92.902 ± 0.002°
• γ: 90°
• Cell volume: 1433.14 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No