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Information card for entry 2230531
Preview
| Coordinates | 2230531.cif |
|---|---|
| Structure factors | 2230531.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(Naphthalen-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C18 H11 N O2 S |
| Calculated formula | C18 H11 N O2 S |
| SMILES | s1c(/C=C/2N=C(OC2=O)c2c3ccccc3ccc2)ccc1 |
| Title of publication | 2-(Naphthalen-1-yl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5(4<i>H</i>)-one |
| Authors of publication | Gündoğdu, Cevher; Alp, Serap; Ergün, Yavuz; Tercan, Barış; Hökelek, Tuncer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1321 - o1322 |
| a | 11.1509 ± 0.0003 Å |
| b | 7.0871 ± 0.0002 Å |
| c | 35.2592 ± 0.0005 Å |
| α | 90° |
| β | 97.914 ± 0.004° |
| γ | 90° |
| Cell volume | 2759.91 ± 0.12 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.1198 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/05. |
2230531.cif 2230531.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2230531.cif 2230531.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230531.cif 2230531.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2230531.cif 2230531.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230531.cif 2230531.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230531.cif 2230531.hkl |
| 22525 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230531 via cif-deposit CGI script. |
2230531.cif |
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Users of the data should acknowledge the original authors of the
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