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Information card for entry 7151401
Preview
| Coordinates | 7151401.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C16 H12 Cl2 O2 |
|---|---|
| Calculated formula | C16 H12 Cl2 O2 |
| SMILES | Clc1cc(C(=C\CC(=O)O)\c2ccccc2)ccc1Cl |
| Title of publication | Asymmetric hydrogenation of a 4,4-diaryl-3-butenoate; a novel approach to sertraline |
| Authors of publication | Lee T. Boulton; Ian C. Lennon; Raymond McCague |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2003 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | 1094 - 1096 |
| a | 7.474 ± 0.004 Å |
| b | 12.744 ± 0.004 Å |
| c | 15.237 ± 0.003 Å |
| α | 90° |
| β | 91.49 ± 0.03° |
| γ | 90° |
| Cell volume | 1450.8 ± 0.9 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 4 |
| 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 | 0.157 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.0906 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202017 (current) | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7151401.cif |
| 180300 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/14. |
7151401.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7151401.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7151401.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151401.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7151401.cif |
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