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Information card for entry 4029737
Preview
| Coordinates | 4029737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H11 N O2 S |
|---|---|
| Calculated formula | C16 H11 N O2 S |
| SMILES | S(C1=CC(=O)c2c(C1=O)cccc2)c1ccc(cc1)N |
| 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 | 5.3485 ± 0.0005 Å |
| b | 7.4424 ± 0.0007 Å |
| c | 33.559 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1335.8 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0961 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1007 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
4029737.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. |
4029737.cif |
| 120262 | 2014-07-14 | cif/ Adding structures of 4029737 via cif-deposit CGI script. |
4029737.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.