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Information card for entry 2007302
Preview
| Coordinates | 2007302.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 3-Acetamido-6-nitrobenzyl acetate monohydrate |
|---|---|
| Formula | C11 H14 N2 O6 |
| Calculated formula | C11 H14 N2 O6 |
| SMILES | O=N(=O)c1c(cc(NC(=O)C)cc1)COC(=O)C.O |
| Title of publication | Nitro Derivatives of 3-Acetamidobenzyl Acetate |
| Authors of publication | Mazurek, Jarosław; Lis, Tadeusz; Rusek, Grzegorz; Krajewski, Krzysztof |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1998 |
| Journal volume | 54 |
| Journal issue | 6 |
| Pages of publication | 863 - 867 |
| a | 7.453 ± 0.003 Å |
| b | 10.939 ± 0.005 Å |
| c | 15.473 ± 0.009 Å |
| α | 90° |
| β | 93.84 ± 0.03° |
| γ | 90° |
| Cell volume | 1258.7 ± 1.1 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0746 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for all reflections | 0.1386 |
| Weighted residual factors for significantly intense reflections | 0.1185 |
| Goodness-of-fit parameter for all reflections | 1.058 |
| Goodness-of-fit parameter for significantly intense reflections | 1.095 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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