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Information card for entry 2240615
Preview
| Coordinates | 2240615.cif |
|---|---|
| Structure factors | 2240615.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium 3-chlorobenzoate |
|---|---|
| Formula | C12 H15 Cl N2 O2 S |
| Calculated formula | C12 H15 Cl N2 O2 S |
| SMILES | Clc1cccc(c1)C(=O)[O-].S1C(=[N+](CC1)CC)N |
| Title of publication | Crystal structure of 2-amino-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium 3-chlorobenzoate |
| Authors of publication | Hizam, Sara Maira M.; Yamin, Bohari M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o378 |
| a | 7.3376 ± 0.0007 Å |
| b | 8.7987 ± 0.0009 Å |
| c | 11.7068 ± 0.0011 Å |
| α | 70.728 ± 0.003° |
| β | 80.269 ± 0.003° |
| γ | 71.531 ± 0.003° |
| Cell volume | 674.95 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1289 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1416 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240615.cif 2240615.hkl |
| 136407 | 2015-05-13 | cif/ hkl/ Adding structures of 2240615 via cif-deposit CGI script. |
2240615.cif 2240615.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.