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Information card for entry 4022754
Preview
| Coordinates | 4022754.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H21 N O5 Si |
|---|---|
| Calculated formula | C18 H21 N O5 Si |
| SMILES | [Si]([C@H]1C2=C(C3=C(C1)[C@@H]1O[C@H]3[C@@H]3[C@H]1C(=O)OC3=O)CN(C2=O)C)(C)(C)C.[Si]([C@@H]1C2=C(C3=C(C1)[C@H]1O[C@@H]3[C@H]3[C@@H]1C(=O)OC3=O)CN(C2=O)C)(C)(C)C |
| Title of publication | A New Route to Highly Functionalized Heterocyclic Rings |
| Authors of publication | Philip J. Parsons; Alexander J. Waters; Daryl S. Walter; Johnathan Board |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 1395 - 1398 |
| a | 11.0822 ± 0.001 Å |
| b | 12.3187 ± 0.0009 Å |
| c | 14.3552 ± 0.0012 Å |
| α | 78.825 ± 0.004° |
| β | 81.987 ± 0.004° |
| γ | 71.987 ± 0.004° |
| Cell volume | 1821.7 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1387 |
| Residual factor for significantly intense reflections | 0.0742 |
| Weighted residual factors for significantly intense reflections | 0.1475 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4022754.cif |
| 178406 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/27. |
4022754.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022754.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022754.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022754.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022754.cif |
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Users of the data should acknowledge the original authors of the
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