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Information card for entry 1501856
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1501856.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H22 Fe O6 S |
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Calculated formula | C21 H22 Fe O6 S |
SMILES | [Fe]123(C#[O])(C#[O])(C#[O])[CH]4[C@@]5(OCCCC5)OCC[C]1=4[CH]2=[CH]3S(=O)c1ccc(cc1)C |
Title of publication | Diastereoselective spiroketalization: stereocontrol using an iron(0) tricarbonyl diene complex. |
Authors of publication | Paley, Robert S.; Laupheimer, Madeleine C.; Erskine, Nathaniel A. K.; Rablen, Paul R.; Pike, Robert D.; Jones, James S. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 1 |
Pages of publication | 58 - 61 |
a | 7.1397 ± 0.0001 Å |
b | 6.5723 ± 0.0001 Å |
c | 21.7434 ± 0.0004 Å |
α | 90° |
β | 98.501 ± 0.001° |
γ | 90° |
Cell volume | 1009.08 ± 0.03 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0288 |
Residual factor for significantly intense reflections | 0.0277 |
Weighted residual factors for significantly intense reflections | 0.0657 |
Weighted residual factors for all reflections included in the refinement | 0.0661 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
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/1501856.html
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Users of the data should acknowledge the original authors of the
structural data.