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Information card for entry 1529397
Preview
Coordinates | 1529397.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H14 Cl I O4 |
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Calculated formula | C11 H14 Cl I O4 |
SMILES | IC1=C[C@H](Cl)[C@@H](OC(=O)C)[C@@H]2OC(O[C@H]12)(C)C |
Title of publication | Chemoenzymatic Synthesis of (+)-Asperpentyn and the Enantiomer of the Structure Assigned to Aspergillusol A. |
Authors of publication | Lan, Ping; White, Lauren E.; Taher, Ehab S.; Guest, Prudence E.; Banwell, Martin G.; Willis, Anthony C. |
Journal of publication | Journal of natural products |
Year of publication | 2015 |
Journal volume | 78 |
Journal issue | 8 |
Pages of publication | 1963 - 1968 |
a | 5.5023 ± 0.0001 Å |
b | 8.005 ± 0.0002 Å |
c | 31.0282 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1366.67 ± 0.05 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
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 | 0.0736 |
Residual factor for significantly intense reflections | 0.0495 |
Weighted residual factors for all reflections | 0.06 |
Weighted residual factors for significantly intense reflections | 0.0521 |
Weighted residual factors for all reflections included in the refinement | 0.06 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1092 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/1529397.html
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Users of the data should acknowledge the original authors of the
structural data.