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Information card for entry 4023965
Preview
| Coordinates | 4023965.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | jrc2681n |
|---|---|
| Formula | C21 H20 Cl F2 O2 S |
| Calculated formula | C21 H20 Cl F2 O2 S |
| SMILES | c1cc(ccc1SC1(c2cc(ccc2F)F)CCC(CC1)CCC(=O)O)Cl |
| Title of publication | A Novel Crystallization-Induced Diastereomeric Transformation Based on a Reversible Carbon-Sulfur Bond Formation. Application to the Synthesis of a γ-Secretase Inhibitor |
| Authors of publication | Antony J. Davies; Jeremy P. Scott; Brian C. Bishop; Karel M. J. Brands; Sarah E. Brewer; Jimmy O. DaSilva; Peter G. Dormer; Ulf-H. Dolling; Andrew D. Gibb; Deborah C. Hammond; David R. Lieberman; Michael Palucki; Joseph F. Payack |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2007 |
| Journal volume | 72 |
| Pages of publication | 4864 - 4871 |
| a | 6.7635 ± 0.0011 Å |
| b | 7.3462 ± 0.0012 Å |
| c | 20.098 ± 0.003 Å |
| α | 94.91 ± 0.002° |
| β | 90.027 ± 0.002° |
| γ | 100.399 ± 0.002° |
| Cell volume | 978.5 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0836 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
4023965.cif |
| 178418 | 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 4/02/39. |
4023965.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023965.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023965.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4023965.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. |
4023965.cif |
| 823 | 2009-09-25 | cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications. |
4023965.cif |
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Users of the data should acknowledge the original authors of the
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