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Information card for entry 4022913
Preview
| Coordinates | 4022913.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C17 H20 Cl N O |
|---|---|
| Calculated formula | C17 H20 Cl N O |
| SMILES | Cl[C@H]1[C@@]2(O[C@@H]([C@@H](N2C)C)c2ccccc2)[C@H]2C=C[C@@H]1C2 |
| Title of publication | Chiral Polycyclic Ketones via Desymmetrization of Dihaloolefins |
| Authors of publication | Giuseppe Borsato; Anthony Linden; Ottorino De Lucchi; Vittorio Lucchini; David Wolstenholme; Alfonso Zambon |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 4272 - 4275 |
| a | 18.0383 ± 0.0003 Å |
| b | 18.0383 ± 0.0003 Å |
| c | 11.9993 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3381.25 ± 0.12 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1141 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4022913.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022913.cif |
| 178408 | 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 4/02/29. |
4022913.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022913.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022913.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. |
4022913.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022913.cif |
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Users of the data should acknowledge the original authors of the
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