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Information card for entry 2240658
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| Coordinates | 2240658.cif |
|---|---|
| Structure factors | 2240658.hkl |
| Original IUCr paper | HTML |
| Common name | 4,5-Dimethoxy-2-nitrobenzyl acetate |
|---|---|
| Chemical name | 4,5-Dimethoxy-2-nitrobenzyl acetate |
| Formula | C11 H13 N O6 |
| Calculated formula | C11 H13 N O6 |
| SMILES | c1(c(cc(c(c1)OC)OC)N(=O)=O)COC(=O)C |
| Title of publication | Packing polymorphism in the crystal structure of 4,5-dimethoxy-2-nitrobenzyl acetate |
| Authors of publication | Kasuga, Noriko Chikaraishi; Saito, Yusuke; Sato, Hiroyasu; Yamaguchi, Kazuo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 483 - 486 |
| a | 8.8751 ± 0.0013 Å |
| b | 19.555 ± 0.002 Å |
| c | 6.8688 ± 0.0009 Å |
| α | 90° |
| β | 106.298 ± 0.006° |
| γ | 90° |
| Cell volume | 1144.2 ± 0.3 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.0608 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1269 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240658.cif 2240658.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240658.cif 2240658.hkl |
| 136447 | 2015-05-13 | cif/ hkl/ Adding structures of 2240658, 2240659 via cif-deposit CGI script. |
2240658.cif 2240658.hkl |
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Users of the data should acknowledge the original authors of the
structural data.