Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511380
Preview
| Coordinates | 4511380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H33 N O5 |
|---|---|
| Calculated formula | C26 H33 N O5 |
| SMILES | [O-]C(=O)[C@@H](O)c1ccccc1.[NH3+][C@H]([C@H](O)c1ccccc1)c1ccccc1.OCC(C)C |
| Title of publication | Chirality Switching in Optical Resolution of Mandelic Acid in C1‒C4 Alcohols: Elucidation of Solvent Effects Based on X-ray Crystal Structures of Diastereomeric Salts |
| Authors of publication | Kodama, Koichi; Shitara, Hiroaki; Hirose, Takuji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3549 |
| a | 14.6875 ± 0.0018 Å |
| b | 5.8302 ± 0.0007 Å |
| c | 16.291 ± 0.002 Å |
| α | 90° |
| β | 116.784 ± 0.002° |
| γ | 90° |
| Cell volume | 1245.3 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0793 |
| Weighted residual factors for significantly intense reflections | 0.2135 |
| Weighted residual factors for all reflections included in the refinement | 0.2246 |
| 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 |
|---|---|---|---|
| 179660 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13. |
4511380.cif |
| 119024 | 2014-07-05 | cif/ Updating files of 4511364, 4511365, 4511366, 4511367, 4511368, 4511369, 4511370, 4511371, 4511372, 4511373, 4511374, 4511375, 4511376, 4511377, 4511378, 4511379, 4511380, 4511381 Original log message: Adding full bibliography for 4511364--4511381.cif. |
4511380.cif |
| 117663 | 2014-06-15 | cif/ Adding structures of 4511380 via cif-deposit CGI script. |
4511380.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.