Information card for entry 4517770

Structure parameters

• Formula: C12 H18 B2 F6 K2 O4
• Calculated formula: C12 H18 B2 F6 K2 O4
• Title of publication: Diversity-Oriented Enzymatic Synthesis of Cyclopropane Building Blocks
• Authors of publication: Wittmann, Bruce J.; Knight, Anders M.; Hofstra, Julie L.; Reisman, Sarah E.; Jennifer Kan, S. B.; Arnold, Frances H.
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 13
• Pages of publication: 7112 - 7116
• a: 9.9422 ± 0.0008 Å
• b: 6.0314 ± 0.0005 Å
• c: 15.453 ± 0.0012 Å
• α: 90°
• β: 103.236 ± 0.002°
• γ: 90°
• Cell volume: 902.03 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No