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Information card for entry 1501856
Preview
| Coordinates | 1501856.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H22 Fe O6 S |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501856.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501856.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501856.cif |
| 35207 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501856, 1501857, 1501858 via cif-deposit CGI script. |
1501856.cif |
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