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Information card for entry 8106114
Preview
| Coordinates | 8106114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N3 O4 |
|---|---|
| Calculated formula | C18 H17 N3 O4 |
| SMILES | CC1(C)CC(=O)C2=C(C1)OC(=C(C2c1ccc(cc1)N(=O)=O)C#N)N |
| Title of publication | Crystal structure of 2-amino-4-(4-nitro-phenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C18H17N3O4 |
| Authors of publication | Song, Jing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 2 |
| Pages of publication | 251 - 252 |
| a | 9.582 ± 0.0006 Å |
| b | 16.5417 ± 0.0011 Å |
| c | 10.6951 ± 0.0007 Å |
| α | 90° |
| β | 111.06 ± 0.008° |
| γ | 90° |
| Cell volume | 1582 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279318 (current) | 2022-11-16 | cif/ Adding structures of 8106114 via cif-deposit CGI script. |
8106114.cif |
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Users of the data should acknowledge the original authors of the
structural data.