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Information card for entry 1515362
Preview
| Coordinates | 1515362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H19 N3 S |
|---|---|
| Calculated formula | C14 H19 N3 S |
| SMILES | CCCCCCNC(=S)Nc1ccc(cc1)C#N |
| Title of publication | Towards predictable transmembrane transport: QSAR analysis of anion binding and transport |
| Authors of publication | Busschaert, Nathalie; Bradberry, Samuel J.; Wenzel, Marco; Haynes, Cally J. E.; Hiscock, Jennifer R.; Kirby, Isabelle L.; Karagiannidis, Louise E.; Moore, Stephen J.; Wells, Neil J.; Herniman, Julie; Langley, G. John; Horton, Peter N.; Light, Mark E.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Frey, Jeremy G.; Gale, Philip A. |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 3036 |
| a | 7.466 ± 0.003 Å |
| b | 8.049 ± 0.003 Å |
| c | 13.472 ± 0.005 Å |
| α | 82.276 ± 0.009° |
| β | 82.154 ± 0.01° |
| γ | 63.734 ± 0.008° |
| Cell volume | 716.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1143 |
| Residual factor for significantly intense reflections | 0.1018 |
| Weighted residual factors for significantly intense reflections | 0.2625 |
| Weighted residual factors for all reflections included in the refinement | 0.2781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1515362.cif |
| 111329 | 2014-04-21 | cif/ Adding structures of 1515360, 1515361, 1515362, 1515363, 1515364, 1515365, 1515366, 1515367, 1515368, 1515369, 1515370, 1515371, 1515372, 1515373, 1515374, 1515375 via cif-deposit CGI script. |
1515362.cif |
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Users of the data should acknowledge the original authors of the
structural data.