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Information card for entry 2239141
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| Coordinates | 2239141.cif |
|---|---|
| Structure factors | 2239141.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(1-Benzothiophen-2-yl)-4<i>H</i>-1,3,4-oxadiazin-5(6<i>H</i>)-one |
|---|---|
| Formula | C11 H8 N2 O2 S |
| Calculated formula | C11 H8 N2 O2 S |
| SMILES | O=C1COC(=NN1)c1cc2c(s1)cccc2 |
| Title of publication | 2-(1-Benzothiophen-2-yl)-4<i>H</i>-1,3,4-oxadiazin-5(6<i>H</i>)-one |
| Authors of publication | Sun, Hong-Shun; Li, Yu-Long; Xu, Ning; Shen, Lin-Jiang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o41 |
| a | 7.495 ± 0.0015 Å |
| b | 6.035 ± 0.0012 Å |
| c | 22.412 ± 0.005 Å |
| α | 90° |
| β | 93.08 ± 0.03° |
| γ | 90° |
| Cell volume | 1012.3 ± 0.4 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 | 0.1067 |
| Residual factor for significantly intense reflections | 0.0642 |
| Weighted residual factors for significantly intense reflections | 0.1629 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239141.cif 2239141.hkl |
| 181310 | 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 2/23/91. |
2239141.cif 2239141.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. |
2239141.cif 2239141.hkl |
| 105030 | 2014-03-11 | cif/ hkl/ Adding structures of 2239141 via cif-deposit CGI script. |
2239141.cif 2239141.hkl |
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