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Information card for entry 1506275
Preview
| Coordinates | 1506275.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H10 F N S |
|---|---|
| Calculated formula | C11 H10 F2 N2 S |
| SMILES | S=C1N(C=CN1Cc1ccccc1)C(F)F |
| Title of publication | An unexpected reaction of trimethylsilyl fluorosulfonyldifluoroacetate (TFDA) with imidazoles. Formation of N-difluoromethylthioureas. |
| Authors of publication | Xu, Wei; Abboud, Khalil A.; Ghiviriga, Ion; Dolbier, Jr, William R; Rapp, Magdalena; Wnuk, Stanislaw F. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 24 |
| Pages of publication | 5549 - 5551 |
| a | 6.5663 ± 0.0005 Å |
| b | 7.983 ± 0.0006 Å |
| c | 20.8615 ± 0.0017 Å |
| α | 90° |
| β | 98.819 ± 0.001° |
| γ | 90° |
| Cell volume | 1080.61 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0412 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.1055 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506275.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506275.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506275.cif |
| 48143 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506275 via cif-deposit CGI script. |
1506275.cif |
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Users of the data should acknowledge the original authors of the
structural data.