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Information card for entry 2240406
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| Coordinates | 2240406.cif |
|---|---|
| Structure factors | 2240406.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-Methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4<i>H</i>)-one |
|---|---|
| Formula | C9 H7 N O2 S |
| Calculated formula | C9 H7 N O2 S |
| SMILES | s1c(/C=C2\N=C(OC2=O)C)ccc1 |
| Title of publication | Crystal structure of 2-methyl-4-[(thiophen-2-yl)methylidene]-1,3-oxazol-5(4<i>H</i>)-one |
| Authors of publication | Sharma, Preetika; Subbulakshmi, K. N.; Narayana, B.; Byrappa, K.; Kant, Rajni |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | o123 - o124 |
| a | 12.2264 ± 0.0011 Å |
| b | 9.8581 ± 0.0007 Å |
| c | 15.8735 ± 0.0013 Å |
| α | 90° |
| β | 112.129 ± 0.01° |
| γ | 90° |
| Cell volume | 1772.3 ± 0.3 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1256 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181904 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240406.cif 2240406.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240406.cif 2240406.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240406.cif 2240406.hkl |
| 130066 | 2015-01-23 | cif/ hkl/ Adding structures of 2240406 via cif-deposit CGI script. |
2240406.cif 2240406.hkl |
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