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Information card for entry 4024850
Preview
| Coordinates | 4024850.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 Br N O5 S |
|---|---|
| Calculated formula | C16 H12 Br N O5 S |
| SMILES | Brc1ccc2N(S(=O)(=O)c3ccccc3)C(OC(=O)C)C(=O)c2c1 |
| Title of publication | Catalytic Direct Acetoxylation of Indoles |
| Authors of publication | Ilga Mutule; Edgars Suna; Kristofer Olofsson; Benjamin Pelcman |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 7195 - 7198 |
| a | 5.3328 ± 0.0004 Å |
| b | 11.7263 ± 0.0011 Å |
| c | 13.0644 ± 0.0014 Å |
| α | 88.691 ± 0.003° |
| β | 78.853 ± 0.003° |
| γ | 83.799 ± 0.006° |
| Cell volume | 796.87 ± 0.13 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1258 |
| Residual factor for significantly intense reflections | 0.0723 |
| Weighted residual factors for significantly intense reflections | 0.1898 |
| Weighted residual factors for all reflections included in the refinement | 0.2369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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. |
4024850.cif |
| 178427 | 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 4/02/48. |
4024850.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024850.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024850.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024850.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024850.cif |
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