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Information card for entry 4128744
Preview
Coordinates | 4128744.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H9 Cl O2 |
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Calculated formula | C11 H9 Cl O2 |
SMILES | Clc1ccc([C@@H]2[C@@H]3[C@H]2COC3=O)cc1 |
Title of publication | Stereodivergent Intramolecular Cyclopropanation Enabled by Engineered Carbene Transferases. |
Authors of publication | Chandgude, Ajay L.; Ren, Xinkun; Fasan, Rudi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 23 |
Pages of publication | 9145 - 9150 |
a | 5.5115 ± 0.0001 Å |
b | 9.7152 ± 0.0002 Å |
c | 8.7681 ± 0.0002 Å |
α | 90° |
β | 96.864 ± 0.002° |
γ | 90° |
Cell volume | 466.126 ± 0.017 Å3 |
Cell temperature | 99.98 ± 0.1 K |
Ambient diffraction temperature | 99.98 ± 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 | 0.0312 |
Residual factor for significantly intense reflections | 0.031 |
Weighted residual factors for significantly intense reflections | 0.0804 |
Weighted residual factors for all reflections included in the refinement | 0.0806 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4128744.html
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