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Information card for entry 4022076
Preview
| Coordinates | 4022076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 F2 N O |
|---|---|
| Calculated formula | C19 H13 F2 N O |
| SMILES | Fc1c(c(F)ccc1)[C@H](O)[C@H](C#N)c1cc2ccccc2cc1.Fc1c(c(F)ccc1)[C@@H](O)[C@@H](C#N)c1cc2ccccc2cc1 |
| Title of publication | Effect of 2,6-Disubstituted Aryl Groups on Acyclic Conformation: Preference for an Antiperiplanar Orientation of the Geminal and Vicinal Hydrogens |
| Authors of publication | Paul R. Carlier; Yiqun Zhang; Carla Slebodnick; Michael M.-C. Lo; Ian D. Williams |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2006 |
| Journal volume | 71 |
| Pages of publication | 8835 - 8841 |
| a | 14.375 ± 0.002 Å |
| b | 13.899 ± 0.005 Å |
| c | 7.2983 ± 0.0012 Å |
| α | 90° |
| β | 90.609 ± 0.013° |
| γ | 90° |
| Cell volume | 1458.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for significantly intense reflections | 0.0569 |
| Weighted residual factors for all reflections included in the refinement | 0.0613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.861 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178398 (current) | 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 4/02/20. |
4022076.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022076.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022076.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. |
4022076.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. |
4022076.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
4022076.cif |
| 111 | 2008-02-10 | Adding processed CIF files with datat from the J-Org-Chem-2006/. |
4022076.cif |
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Users of the data should acknowledge the original authors of the
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