Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106094
Preview
| Coordinates | 8106094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H16 N2 O3 |
|---|---|
| Calculated formula | C17 H16 N2 O3 |
| SMILES | C1(=C(C(C2=C(CCCC2=O)O1)c1ccc(cc1)OC)C#N)N |
| Title of publication | Crystal structural of 2-amino-4-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C17H16N2O3 |
| Authors of publication | Su, Yi-Yan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 2 |
| Pages of publication | 187 - 188 |
| a | 8.6539 ± 0.0004 Å |
| b | 16.7491 ± 0.0009 Å |
| c | 10.5511 ± 0.0005 Å |
| α | 90° |
| β | 104.304 ± 0.005° |
| γ | 90° |
| Cell volume | 1481.92 ± 0.13 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0633 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.103 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0276 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279288 (current) | 2022-11-15 | cif/ Adding structures of 8106094 via cif-deposit CGI script. |
8106094.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.