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Information card for entry 2018494
Preview
| Coordinates | 2018494.cif |
|---|---|
| Structure factors | 2018494.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone |
|---|---|
| Formula | C10 H13 B O3 S |
| Calculated formula | C10 H13 B O3 S |
| SMILES | s1c(B2O[C@@H]([C@H](O2)C)C)ccc1C(=O)C.s1c(B2O[C@H]([C@@H](O2)C)C)ccc1C(=O)C |
| Title of publication | 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanone and 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde |
| Authors of publication | Urdaneta, Neudo; Nuñez, Jesús; González, Teresa; Briceño, Alexander |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o213 - o215 |
| a | 6.038 ± 0.003 Å |
| b | 10.286 ± 0.004 Å |
| c | 20.096 ± 0.008 Å |
| α | 90° |
| β | 103.39 ± 0.016° |
| γ | 90° |
| Cell volume | 1214.2 ± 0.9 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.109 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.144 |
| Weighted residual factors for all reflections included in the refinement | 0.1672 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180853 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018494.cif 2018494.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018494.cif 2018494.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018494.cif 2018494.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. | 2018494.cif 2018494.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018494.cif 2018494.hkl |
| 61607 | 2012-07-05 | cif/ Adding structures of 2018494, 2018495 via cif-deposit CGI script. |
2018494.cif |
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Users of the data should acknowledge the original authors of the
structural data.