Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4506609
Preview
| Coordinates | 4506609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | ethanolammonium 3-chloromandelate |
|---|---|
| Formula | C10 H14 Cl N O4 |
| Calculated formula | C10 H14 Cl N O4 |
| SMILES | Clc1cc([C@@H](O)C(=O)[O-])ccc1.OCC[NH3+] |
| Title of publication | Mixed Crystals in Chiral Organic Systems: A Case Study on (R)- and (S)-Ethanolammonium 3-Chloromandelate |
| Authors of publication | Taratin, N. V.; Lorenz, H.; Kotelnikova, E. N.; Glikin, A. E.; Galland, A.; Dupray, V.; Coquerel, G.; Seidel-Morgenstern, A. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 12 |
| Pages of publication | 5882 |
| a | 5.9537 ± 0.0003 Å |
| b | 8.3967 ± 0.0005 Å |
| c | 22.3706 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1118.34 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.044 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0922 |
| Weighted residual factors for all reflections included in the refinement | 0.0948 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179602 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/66. |
4506609.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506609.cif |
| 87351 | 2013-08-12 | smi/4: Adding SMILES for purely organic compounds (no brackets) in subdir 4 |
4506609.cif |
| 71424 | 2013-01-19 | cif/ Correcting misattributed bibliographies in the CIFs deposited yesterday by me. |
4506609.cif |
| 71394 | 2013-01-18 | cif/ Adding structures of 4506609 via cif-deposit CGI script. |
4506609.cif |
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.