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Information card for entry 8106994
Preview
| Coordinates | 8106994.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 N2 O3 |
|---|---|
| Calculated formula | C16 H12 N2 O3 |
| SMILES | NC1=C(C(c2ccccc2)c2c(=O)oc(cc2O1)C)C#N |
| Title of publication | Crystal structure of 2-amino-7-methyl-5-oxo-4-phenyl-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H12N2O3 |
| Authors of publication | Song, Jing |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 747 - 748 |
| a | 10.707 ± 0.005 Å |
| b | 8.749 ± 0.005 Å |
| c | 15.002 ± 0.006 Å |
| α | 90° |
| β | 103.65 ± 0.02° |
| γ | 90° |
| Cell volume | 1365.6 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1156 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282201 (current) | 2023-04-03 | cif/ Adding structures of 8106994 via cif-deposit CGI script. |
8106994.cif |
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Users of the data should acknowledge the original authors of the
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