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Information card for entry 4110114
Preview
| Coordinates | 4110114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C8 H4 Br F6 N O2 S |
|---|---|
| Calculated formula | C8 H4 Br F6 N O2 S |
| SMILES | [Br](=NS(=O)(=O)C(F)(F)F)c1ccc(cc1)C(F)(F)F |
| Title of publication | A New Type of Imido Group Donor: Synthesis and Characterization of Sulfonylimino-λ3-bromane that Acts as a Nitrenoid in the Aziridination of Olefins at Room Temperature under Metal-Free Conditions |
| Authors of publication | Masahito Ochiai; Takao Kaneaki; Norihiro Tada; Kazunori Miyamoto; Hiroshi Chuman; Motoo Shiro; Satoko Hayashi; Waro Nakanishi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12938 - 12939 |
| a | 13.0591 ± 0.0002 Å |
| b | 9.8448 ± 0.0002 Å |
| c | 8.9487 ± 0.0002 Å |
| α | 90° |
| β | 93.0748 ± 0.0007° |
| γ | 90° |
| Cell volume | 1148.83 ± 0.04 Å3 |
| Cell temperature | 93.1 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 significantly intense reflections | 0.0293 |
| Weighted residual factors for all reflections included in the refinement | 0.0734 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4110114.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4110114.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110114.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110114.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110114.cif |
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Users of the data should acknowledge the original authors of the
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