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Information card for entry 2019068
Preview
| Coordinates | 2019068.cif |
|---|---|
| Structure factors | 2019068.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Amino-4-[methyl(phenyl)amino]-1<i>H</i>-isochromen-1-one |
|---|---|
| Formula | C16 H14 N2 O2 |
| Calculated formula | C16 H14 N2 O2 |
| SMILES | Nc1oc(=O)c2c(c1N(c1ccccc1)C)cccc2 |
| Title of publication | Hydrogen-bonded dimers in 3-amino-4-anilino-1<i>H</i>-isochromen-1-one and a hydrogen-bonded sheet in 3-amino-4-[methyl(phenyl)amino]-1<i>H</i>-isochromen-1-one |
| Authors of publication | Vicentes, Daniel E.; Rodríguez, Ricaurte; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | 770 - 773 |
| a | 14.5018 ± 0.0015 Å |
| b | 7.7796 ± 0.0008 Å |
| c | 11.608 ± 0.002 Å |
| α | 90° |
| β | 95.728 ± 0.013° |
| γ | 90° |
| Cell volume | 1303.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.0913 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1049 |
| Weighted residual factors for all reflections included in the refinement | 0.125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2019068.cif 2019068.hkl |
| 180859 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/90. |
2019068.cif 2019068.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019068.cif 2019068.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2019068.cif 2019068.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019068.cif 2019068.hkl |
| 87556 | 2013-08-27 | cif/ Adding structures of 2019067, 2019068 via cif-deposit CGI script. |
2019068.cif |
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Users of the data should acknowledge the original authors of the
structural data.