Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1551642
Preview
| Coordinates | 1551642.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H11 N O3 |
|---|---|
| Calculated formula | C7 H11 N O3 |
| SMILES | C1(=O)N[C@H](C(=O)O1)[C@@H](C)CC |
| Title of publication | Crystal Structure of <font size=-1>L</font>-Isoleucine <i>N</i>-Carboxy Anhydride |
| Authors of publication | INADA, Aya; KANAZAWA, Hitoshi; UEKUSA, Hidehiro |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2015 |
| Journal volume | 31 |
| Journal issue | 0 |
| Pages of publication | 17 |
| a | 6.4713 ± 0.0003 Å |
| b | 6.7196 ± 0.0003 Å |
| c | 17.9369 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 779.98 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Ambient diffracton pressure | 101.3 kPa |
| Number of distinct elements | 4 |
| 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1207 |
| Weighted residual factors for all reflections included in the refinement | 0.1332 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216253 (current) | 2019-06-20 | cif/ Adding structures of 1551642 via cif-deposit CGI script. |
1551642.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.