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Information card for entry 8107366
Preview
| Coordinates | 8107366.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,5-diamino-benzoic-acid-methyl-ester |
|---|---|
| Chemical name | Methyl-3,5-diaminobenzoate |
| Formula | C8 H10 N2 O2 |
| Calculated formula | C8 H10 N2 O2 |
| SMILES | c1(cc(cc(c1)N)N)C(=O)OC |
| Title of publication | The crystal structure of methyl 3,5-diaminobenzoate, C8H10N2O2 |
| Authors of publication | Gardiner, John M.; Raftery, James; Beadham, Ian G.; Azarah, Jannat N.; Abu-Foul, Mohammed Y.; Awadallah, Adel M.; Morjan, Rami Y. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 1 |
| Pages of publication | 109 - 110 |
| a | 11.0571 ± 0.0002 Å |
| b | 8.1172 ± 0.0002 Å |
| c | 17.608 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1580.37 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.0842 |
| Weighted residual factors for all reflections included in the refinement | 0.0872 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284471 (current) | 2023-06-15 | cif/ Adding structures of 8107366 via cif-deposit CGI script. |
8107366.cif |
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Users of the data should acknowledge the original authors of the
structural data.