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Information card for entry 1508592
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| Coordinates | 1508592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 2d |
|---|---|
| Chemical name | (Z)-4-(2-methoxylbenzylidene)-2-methyloxazol-5(4H)-one |
| Formula | C12 H11 N O3 |
| Calculated formula | C12 H11 N O3 |
| SMILES | O=C1OC(=N/C1=C\c1ccccc1OC)C |
| Title of publication | Benzylidene-oxazolones as molecular photoswitches. |
| Authors of publication | Blanco-Lomas, Marina; Campos, Pedro J.; Sampedro, Diego |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 17 |
| Pages of publication | 4334 - 4337 |
| a | 7.2067 ± 0.0005 Å |
| b | 14.767 ± 0.0011 Å |
| c | 10.1297 ± 0.0005 Å |
| α | 90° |
| β | 107.228 ± 0.003° |
| γ | 90° |
| Cell volume | 1029.65 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0763 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1256 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1508592.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. |
1508592.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508592.cif |
| 72090 | 2013-01-21 | cif/ Adding structures of 1508592 via cif-deposit CGI script. |
1508592.cif |
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Users of the data should acknowledge the original authors of the
structural data.