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Information card for entry 4023193
Preview
| Coordinates | 4023193.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H18 N2 O2 S |
|---|---|
| Calculated formula | C19 H18 N2 O2 S |
| SMILES | S1C=C(N2c3c(OCCCOc4c(/N=C\12)cccc4)cccc3)C |
| Title of publication | Atropisomerism in the 2-Arylimino-N-(2-hydroxyphenyl)thiazoline Series: Influence of Hydrogen Bonding on the Racemization Process |
| Authors of publication | Christian Roussel; Nicolas Vanthuyne; Mohamed Bouchekara; Ayada Djafri; José Elguero; Ibon Alkorta |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 403 - 411 |
| a | 9.617 ± 0.0006 Å |
| b | 7.29 ± 0.0002 Å |
| c | 23.937 ± 0.001 Å |
| α | 90° |
| β | 93.455 ± 0.002° |
| γ | 90° |
| Cell volume | 1675.1 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0576 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1266 |
| Weighted residual factors for all reflections included in the refinement | 0.1495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.181 |
| 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. |
4023193.cif |
| 178410 | 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 4/02/31. |
4023193.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023193.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023193.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. |
4023193.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023193.cif |
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