Information card for entry 4517285

Structure parameters

• Formula: C19 H23 N O
• Calculated formula: C19 H23 N O
• SMILES: O=C1C(CC[C@@H]2[C@@H]1c1c3c(C[C@@H]2C)cccc3[nH]c1)(C)C
• 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: 11.2351 ± 0.001 Å
• b: 5.6546 ± 0.0005 Å
• c: 11.98 ± 0.001 Å
• α: 90°
• β: 96.909 ± 0.005°
• γ: 90°
• Cell volume: 755.56 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0481
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No