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Information card for entry 4022914
Preview
| Coordinates | 4022914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C23 H24 Cl3 N O3 |
|---|---|
| Calculated formula | C23 H24 Cl3 N O3 |
| SMILES | Cl[C@]12[C@]3(O[C@@H]([C@@H](N3C)C)c3ccccc3)[C@H](Cl)[C@](Cl)(c3c1c(OC)ccc3OC)C2 |
| 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 | 9.3588 ± 0.0002 Å |
| b | 12.2372 ± 0.0002 Å |
| c | 19.5081 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2234.18 ± 0.07 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0832 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4022914.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. |
4022914.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022914.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022914.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. |
4022914.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022914.cif |
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Users of the data should acknowledge the original authors of the
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