Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019759
Preview
| Coordinates | 2019759.cif |
|---|---|
| Structure factors | 2019759.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-{1-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)carbonyl]ethyl}ethanaminium chloride |
|---|---|
| Formula | C12 H16 Cl N O3 |
| Calculated formula | C12 H16 Cl N O3 |
| SMILES | [Cl-].O=C(c1cc2OCOc2cc1)C([NH2+]CC)C |
| Title of publication | Crystallographic investigations of select cathinones: emerging illicit street drugs known as `bath salts' |
| Authors of publication | Wood, Matthew R.; Lalancette, Roger A.; Bernal, Ivan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 1 |
| a | 10.6159 ± 0.0004 Å |
| b | 7.106 ± 0.0003 Å |
| c | 17.6348 ± 0.0006 Å |
| α | 90° |
| β | 105.331 ± 0.0018° |
| γ | 90° |
| Cell volume | 1282.97 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.198 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019759.cif 2019759.hkl |
| 181867 | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/97. |
2019759.cif 2019759.hkl |
| 180865 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/97. |
2019759.cif 2019759.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019759.cif 2019759.hkl |
| 128512 | 2014-12-11 | cif/ hkl/ Adding structures of 2019756, 2019757, 2019758, 2019759, 2019760 via cif-deposit CGI script. |
2019759.cif 2019759.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.