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Information card for entry 1508369
Preview
| Coordinates | 1508369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C22 H23 N O5 |
|---|---|
| Calculated formula | C22 H23 N O5 |
| SMILES | O1C(=C\C(=O)c2ccc(OC)cc2)/N(C(C1)(C)C)C(=O)c1ccc(OC)cc1 |
| Title of publication | The Crystal and Molecular Structure of (2Z)-2-[3-(4-Methoxybenzoyl)-4,4-dimethyl-1,2-oxazolidin-2-ylidene]-1-(4-methoxyphenyl)ethanone |
| Authors of publication | Petrov, Anna; Jones, Roderick C.; Vaughan, Douglas G.; Lough, Alan J.; Gossage, Robert A. |
| Journal of publication | Crystals |
| Year of publication | 2011 |
| Journal volume | 1 |
| Journal issue | 4 |
| Pages of publication | 229 - 235 |
| a | 20.941 ± 0.0011 Å |
| b | 8.7523 ± 0.0005 Å |
| c | 21.2291 ± 0.0009 Å |
| α | 90° |
| β | 93.529 ± 0.003° |
| γ | 90° |
| Cell volume | 3883.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.1167 |
| Residual factor for significantly intense reflections | 0.0727 |
| Weighted residual factors for significantly intense reflections | 0.1872 |
| Weighted residual factors for all reflections included in the refinement | 0.2117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1508369.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508369.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508369.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508369.cif |
| 68909 | 2012-11-24 | cif/ Adding structures of 1508369 via cif-deposit CGI script. |
1508369.cif |
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Users of the data should acknowledge the original authors of the
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