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Information card for entry 8105066
Preview
| Coordinates | 8105066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3-nitro-4-(<i>p</i>-tolylamino)-coumarin |
|---|---|
| Chemical name | 3-nitro-4-(<i>p</i>-tolylamino)-2<i>H</i>-chromen-2-one |
| Formula | C16 H12 N2 O4 |
| Calculated formula | C16 H12 N2 O4 |
| SMILES | o1c(=O)c(N(=O)=O)c(Nc2ccc(cc2)C)c2ccccc12 |
| Title of publication | The crystal structure of 3-nitro-4-(p-tolylamino)-2H-chromen-2-one, C16H12N2O4 |
| Authors of publication | Dekić, Vidoslav S.; Rodić, Marko V.; Radulović, Niko S.; Ristić, Milenko N.; Dekić, Biljana R.; Gurešić, Dejan M.; Ristić, Novica R. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2019 |
| Journal volume | 235 |
| Journal issue | 1 |
| Pages of publication | 225 - 227 |
| a | 10.7105 ± 0.0005 Å |
| b | 11.2685 ± 0.0005 Å |
| c | 13.0145 ± 0.0006 Å |
| α | 99.292 ± 0.004° |
| β | 109.607 ± 0.004° |
| γ | 96.771 ± 0.004° |
| Cell volume | 1435.01 ± 0.12 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274680 (current) | 2022-04-26 | cif/ Adding structures of 8105066 via cif-deposit CGI script. |
8105066.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.