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Information card for entry 4025139
Preview
| Coordinates | 4025139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H13 Br N O3 P S |
|---|---|
| Calculated formula | C12 H13 Br N O3 P S |
| SMILES | s1c(nc(c1P(=O)(OC)OC)C)c1ccc(cc1)Br |
| Title of publication | Rhodium Carbene Routes to Oxazoles and Thiazoles. Catalyst Effects in the Synthesis of Oxazole and Thiazole Carboxylates, Phosphonates, and Sulfones |
| Authors of publication | Baolu Shi; Alexander J. Blake; William Lewis; Ian B. Campbell; Brian D. Judkins; Christopher J. Moody |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 152 - 161 |
| a | 17.2748 ± 0.0016 Å |
| b | 6.4985 ± 0.0006 Å |
| c | 12.8822 ± 0.0012 Å |
| α | 90° |
| β | 103.233 ± 0.002° |
| γ | 90° |
| Cell volume | 1407.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.083 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025139.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025139.cif |
| 178430 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/51. |
4025139.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025139.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025139.cif |
| 10911 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025139 via cif-deposit CGI script. |
4025139.cif |
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Users of the data should acknowledge the original authors of the
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