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Information card for entry 4123507
Preview
Coordinates | 4123507.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H32 O4 |
---|---|
Calculated formula | C18 H32 O4 |
SMILES | O1C(=O)[C@@H]([C@@H](OC)[C@H](C[C@H]([C@H](O)C=C[C@H]([C@H]1CC)C)C)C)C |
Title of publication | Substrate controlled divergence in polyketide synthase catalysis. |
Authors of publication | Hansen, Douglas A.; Koch, Aaron A.; Sherman, David H. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Journal volume | 137 |
Journal issue | 11 |
Pages of publication | 3735 - 3738 |
a | 8.7567 ± 0.0002 Å |
b | 11.1781 ± 0.0002 Å |
c | 10.334 ± 0.0007 Å |
α | 90° |
β | 112.471 ± 0.008° |
γ | 90° |
Cell volume | 934.72 ± 0.09 Å3 |
Cell temperature | 85 ± 2 K |
Ambient diffraction temperature | 85 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0305 |
Residual factor for significantly intense reflections | 0.0295 |
Weighted residual factors for significantly intense reflections | 0.0771 |
Weighted residual factors for all reflections included in the refinement | 0.0781 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 1.54178 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/4123507.html
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Users of the data should acknowledge the original authors of the
structural data.