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Information card for entry 7151794
Preview
| Coordinates | 7151794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H23 F3 N2 O3 S |
|---|---|
| Calculated formula | C17 H23 F3 N2 O3 S |
| SMILES | C1(=[N+](C(Nc2c1cccc2)C)C1CCCCC1)C.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Synthesis of a family of 3-alkyl- or 3-aryl-substituted 1,2-dihydroquinazolinium salts and their isomerization to 4-iminium-1,2,3,4-tetrahydroquinolines. |
| Authors of publication | Vicente, José; Chicote, María Teresa; Martínez-Martínez, Antonio Jesús; Bautista, Delia; Jones, Peter G. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 7 |
| Pages of publication | 2279 - 2285 |
| a | 10.9025 ± 0.0011 Å |
| b | 13.0141 ± 0.0013 Å |
| c | 13.1294 ± 0.0014 Å |
| α | 90° |
| β | 96.094 ± 0.002° |
| γ | 90° |
| Cell volume | 1852.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180303 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/17. |
7151794.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151794.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151794.cif |
| 21268 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151792, 7151793, 7151794, 7151795, 7151796 via cif-deposit CGI script. |
7151794.cif |
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Users of the data should acknowledge the original authors of the
structural data.