Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7240462
Preview
| Coordinates | 7240462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl 2,6-diaminobenzoate |
|---|---|
| Formula | C8 H10 N2 O2 |
| Calculated formula | C8 H10 N2 O2 |
| SMILES | O=C(OC)c1c(N)cccc1N |
| Title of publication | N-H···O Hydrogen Bonding to the Alkoxy Oxygen of a Carboxylic Ester Group: Crystal Structures of Methyl 2,6-Diaminobenzoate and Its Derivatives. |
| Authors of publication | Wallis, John D.; Garner, Alun Christopher; Yang, Songjie |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 5.4015 ± 0.0006 Å |
| b | 11.0987 ± 0.0011 Å |
| c | 13.6141 ± 0.0017 Å |
| α | 90° |
| β | 97.202 ± 0.012° |
| γ | 90° |
| Cell volume | 809.72 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0579 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251828 (current) | 2020-05-07 | cif/ Adding structures of 7240462, 7240463, 7240464, 7240465 via cif-deposit CGI script. |
7240462.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.