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Information card for entry 7150773
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7150773.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H15 I O7 S |
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Calculated formula | C14 H15 I O7 S |
SMILES | Ic1c2[C@H]([C@@H](C(=O)Oc2ccc1OS(=O)(=O)C)C(=O)OCC)C.Ic1c2[C@@H]([C@H](C(=O)Oc2ccc1OS(=O)(=O)C)C(=O)OCC)C |
Title of publication | The coumarin→indole transformation—a method for preparing 4-halo-5-hydroxyindoles from coumarins |
Authors of publication | Stoffman, Elia J. L.; Clive, Derrick L. J. |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2009 |
Journal volume | 7 |
Journal issue | 23 |
Pages of publication | 4862 - 4870 |
a | 10.4694 ± 0.0005 Å |
b | 8.8437 ± 0.0004 Å |
c | 17.8168 ± 0.0008 Å |
α | 90° |
β | 93.3313 ± 0.0005° |
γ | 90° |
Cell volume | 1646.84 ± 0.13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0208 |
Residual factor for significantly intense reflections | 0.0195 |
Weighted residual factors for significantly intense reflections | 0.0494 |
Weighted residual factors for all reflections included in the refinement | 0.0504 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
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/7150773.html
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Users of the data should acknowledge the original authors of the
structural data.