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Information card for entry 2243934
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| Coordinates | 2243934.cif |
|---|---|
| Structure factors | 2243934.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 1,3-benzoxazole-2-carboxylate |
|---|---|
| Formula | C9 H7 N O3 |
| Calculated formula | C9 H7 N O3 |
| SMILES | o1c(nc2c1cccc2)C(=O)OC |
| Title of publication | Crystal structure of methyl 1,3-benzoxazole-2-carboxylate |
| Authors of publication | Poirot, Alexandre; Saffon-Merceron, Nathalie; Leygue, Nadine; Benoist, Eric; Fery-Forgues, Suzanne |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 11 |
| a | 6.8165 ± 0.0003 Å |
| b | 4.4676 ± 0.0002 Å |
| c | 13.2879 ± 0.0006 Å |
| α | 90° |
| β | 95.1319 ± 0.0016° |
| γ | 90° |
| Cell volume | 403.04 ± 0.03 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0319 |
| Residual factor for significantly intense reflections | 0.0299 |
| Weighted residual factors for significantly intense reflections | 0.0749 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269937 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 2243934 via cif-deposit CGI script. |
2243934.cif 2243934.hkl |
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