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Information card for entry 2240582
Preview
| Coordinates | 2240582.cif |
|---|---|
| Structure factors | 2240582.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Amino-4-nitrobenzyl acetate |
|---|---|
| Formula | C9 H10 N2 O4 |
| Calculated formula | C9 H10 N2 O4 |
| SMILES | O(Cc1cc(N)c(N(=O)=O)cc1)C(=O)C |
| Title of publication | Isolation of 3-amino-4-nitrobenzyl acetate: evidence of an undisclosed impurity in 5-amino-2-nitrobenzoic acid |
| Authors of publication | Quillian, Brandon; Hendricks, Jordan; Trivitayakhun, Matthew; Padgett, Clifford W. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 606 - 608 |
| a | 14.4803 ± 0.0015 Å |
| b | 11.4054 ± 0.0011 Å |
| c | 13.0936 ± 0.0013 Å |
| α | 90° |
| β | 116.341 ± 0.008° |
| γ | 90° |
| Cell volume | 1937.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240582.cif 2240582.hkl |
| 136378 | 2015-05-13 | cif/ hkl/ Adding structures of 2240582 via cif-deposit CGI script. |
2240582.cif 2240582.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.