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Information card for entry 2238904
Preview
| Coordinates | 2238904.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 2-amino-4,5-dimethoxybenzoate |
|---|---|
| Formula | C10 H13 N O4 |
| Calculated formula | C10 H13 N O4 |
| SMILES | COC(=O)c1cc(OC)c(cc1N)OC |
| Title of publication | Methyl 2-amino-4,5-dimethoxybenzoate |
| Authors of publication | Hill, Tania N.; Patel, Naadiya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1779 |
| a | 11.1933 ± 0.0004 Å |
| b | 7.7564 ± 0.0003 Å |
| c | 13.7728 ± 0.0005 Å |
| α | 90° |
| β | 121.741 ± 0.002° |
| γ | 90° |
| Cell volume | 1016.91 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 significantly intense reflections | 0.038 |
| Weighted residual factors for all reflections included in the refinement | 0.1089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238904.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238904.cif |
| 92290 | 2014-01-12 | cif/ Adding structures of 2238904 via cif-deposit CGI script. |
2238904.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.