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Information card for entry 2231066
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| Coordinates | 2231066.cif |
|---|---|
| Structure factors | 2231066.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2,4-Dinitrophenyl)-1,3-dimethoxyisoindolin-2-amine |
|---|---|
| Formula | C16 H16 N4 O6 |
| Calculated formula | C16 H16 N4 O6 |
| SMILES | c1cccc2c1[C@H](N([C@H]2OC)Nc1c(cc(cc1)N(=O)=O)N(=O)=O)OC |
| Title of publication | <i>N</i>-(2,4-Dinitrophenyl)-1,3-dimethoxyisoindolin-2-amine |
| Authors of publication | Du, Na-Na; Xu, Hua-Jie; Sheng, Liang-Quan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1970 |
| a | 7.727 ± 0.004 Å |
| b | 10.244 ± 0.005 Å |
| c | 11.326 ± 0.006 Å |
| α | 86.076 ± 0.009° |
| β | 77.705 ± 0.008° |
| γ | 70.794 ± 0.008° |
| Cell volume | 827.2 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0996 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1799 |
| Weighted residual factors for all reflections included in the refinement | 0.225 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/10. |
2231066.cif 2231066.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231066.cif 2231066.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231066.cif 2231066.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231066.cif 2231066.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231066.cif 2231066.hkl |
| 26960 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231066 via cif-deposit CGI script. |
2231066.cif |
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Users of the data should acknowledge the original authors of the
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