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Information card for entry 2011610
Preview
| Coordinates | 2011610.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-5-chloro-1,3-benzoxazol-3-ium 2-[(3,4-dichlorophenyl)oxy]acetate |
|---|---|
| Formula | C15 H11 Cl3 N2 O4 |
| Calculated formula | C15 H11 Cl3 N2 O4 |
| SMILES | o1c(N)[nH+]c2cc(Cl)ccc12.c1(cc(Cl)c(Cl)cc1)OCC(=O)[O-] |
| Title of publication | 2-Amino-5-chloro-1,3-benzoxazol-3-ium 2-(3,4-dichlorophenoxy)acetate |
| Authors of publication | Lynch, Daniel E.; Daly, David; Parsons, Simon |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2000 |
| Journal volume | 56 |
| Journal issue | 12 |
| Pages of publication | 1478 - 1479 |
| a | 18.526 ± 0.004 Å |
| b | 6.96 ± 0.0015 Å |
| c | 12.759 ± 0.003 Å |
| α | 90° |
| β | 109.512 ± 0.016° |
| γ | 90° |
| Cell volume | 1550.7 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for all reflections included in the refinement | 0.115 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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