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Information card for entry 4029749
Preview
| Coordinates | 4029749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 N O3 |
|---|---|
| Calculated formula | C16 H11 N O3 |
| SMILES | c12C(=O)C(=CC(=O)c1cccc2)Nc1ccc(cc1)O |
| Title of publication | Variations in product in reactions of naphthoquinone with primary amines. |
| Authors of publication | Singh, Marjit W.; Karmakar, Anirban; Barooah, Nilotpal; Baruah, Jubaraj B. |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2007 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 10 |
| a | 3.8313 ± 0.0005 Å |
| b | 12.5135 ± 0.0018 Å |
| c | 14.2512 ± 0.0019 Å |
| α | 112.212 ± 0.009° |
| β | 93.326 ± 0.011° |
| γ | 93.864 ± 0.011° |
| Cell volume | 628.52 ± 0.15 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 | 0.1295 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1804 |
| Weighted residual factors for all reflections included in the refinement | 0.212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029749.cif |
| 178476 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/97. |
4029749.cif |
| 120272 | 2014-07-14 | cif/ Adding structures of 4029749 via cif-deposit CGI script. |
4029749.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.