Information card for entry 4517287

Structure parameters

• Formula: C25 H31 N O
• Calculated formula: C25 H31 N O
• Title of publication: Directed Evolution of an FeII-Dependent Halogenase for Asymmetric C(sp3)‒H Chlorination
• Authors of publication: Duewel, Sabine; Schmermund, Luca; Faber, Tabea; Harms, Klaus; Srinivasan, Vasundara; Meggers, Eric; Hoebenreich, Sabrina
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 1272
• a: 9.9772 ± 0.0006 Å
• b: 10.027 ± 0.0007 Å
• c: 21.2241 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2123.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0777
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No