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Information card for entry 8102201
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| Coordinates | 8102201.cif |
|---|---|
| External links | PubChem |
| Chemical name | 2-benzyl-3-(benzylamino)-6-nitroisoindolin-1-one |
|---|---|
| Formula | C22 H19 N3 O3 |
| Calculated formula | C22 H19 N3 O3 |
| SMILES | O=C1N(C(NCc2ccccc2)c2c1cc(N(=O)=O)cc2)Cc1ccccc1 |
| Title of publication | Crystal structure of 2-benzyl-3-(benzylamino)-6-nitroisoindolin-1-one, C22H19N3O3 |
| Authors of publication | Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2008 |
| Journal volume | 223 |
| Journal issue | 1 |
| Pages of publication | 23 |
| a | 7.1365 ± 0.0017 Å |
| b | 7.8158 ± 0.0009 Å |
| c | 17.465 ± 0.002 Å |
| α | 81.047 ± 0.015° |
| β | 77.18 ± 0.02° |
| γ | 75.305 ± 0.017° |
| Cell volume | 913.7 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102201.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102201.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102201.cif |
| 12940 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102201 via cif-deposit CGI script. |
8102201.cif |
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Users of the data should acknowledge the original authors of the
structural data.