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Information card for entry 4517286
Preview
Coordinates | 4517286.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H31 N O |
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Calculated formula | C25 H31 N O |
SMILES | C=C[C@@]1(C(=O)[C@H]2[C@H](CC1)C(c1c3c2c[nH]c3cc(c1)C(C=C)(C)C)(C)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 | 13.5174 ± 0.0007 Å |
b | 6.0844 ± 0.0004 Å |
c | 24.6942 ± 0.0013 Å |
α | 90° |
β | 92.239 ± 0.004° |
γ | 90° |
Cell volume | 2029.4 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 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 | 0.0528 |
Residual factor for significantly intense reflections | 0.0424 |
Weighted residual factors for significantly intense reflections | 0.0932 |
Weighted residual factors for all reflections included in the refinement | 0.1007 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4517286.html
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