Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240177
Preview
| Coordinates | 2240177.cif |
|---|---|
| Structure factors | 2240177.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium (<i>R</i>)-4-chloromandelate |
|---|---|
| Formula | C23 H24 Cl N O3 |
| Calculated formula | C23 H24 Cl N O3 |
| SMILES | O=C([O-])[C@H](O)c1ccc(Cl)cc1.c1(ccccc1)[C@@H](C)[NH2+]Cc1ccccc1 |
| Title of publication | Crystal structure of (<i>R</i>)-<i>N</i>-benzyl-1-phenylethanaminium (<i>R</i>)-4-chloromandelate |
| Authors of publication | Peng, Yangfeng; Rohani, Sohrab; Boyle, Paul D.; He, Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1223 - o1224 |
| a | 17.783 ± 0.005 Å |
| b | 9.6993 ± 0.0019 Å |
| c | 12.796 ± 0.003 Å |
| α | 90° |
| β | 107.868 ± 0.01° |
| γ | 90° |
| Cell volume | 2100.6 ± 0.9 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0427 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0879 |
| Weighted residual factors for all reflections included in the refinement | 0.0915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240177.cif 2240177.hkl |
| 181321 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/01. |
2240177.cif 2240177.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240177.cif 2240177.hkl |
| 126293 | 2014-11-06 | cif/ hkl/ Adding structures of 2240177 via cif-deposit CGI script. |
2240177.cif 2240177.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.