Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242867
Preview
| Coordinates | 2242867.cif |
|---|---|
| Structure factors | 2242867.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(1<i>H</i>-Indol-3-yl)ethanaminium acetate hemihydrate |
|---|---|
| Formula | C12 H17 N2 O2.5 |
| Calculated formula | C12 H17 N2 O2.5 |
| SMILES | [nH]1cc(CC[NH3+])c2c1cccc2.O=C([O-])C.O |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-(1<i>H</i>-indol-3-yl)ethanaminium acetate hemihydrate |
| Authors of publication | Rajeswari, Balakrishnan; Santhi, Radhakrishnan; Sivajeyanthi, Palaniyappan; Balasubramani, Kasthuri |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 4 |
| Pages of publication | 451 - 455 |
| a | 10.8328 ± 0.0002 Å |
| b | 13.2452 ± 0.0002 Å |
| c | 18.1426 ± 0.0003 Å |
| α | 111.276 ± 0.001° |
| β | 90.182 ± 0.001° |
| γ | 90.125 ± 0.001° |
| Cell volume | 2425.7 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0934 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214144 (current) | 2019-03-16 | cif/ hkl/ Adding structures of 2242867 via cif-deposit CGI script. |
2242867.cif 2242867.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.