Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106093
Preview
| Coordinates | 8106093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 Br N2 O2 |
|---|---|
| Calculated formula | C18 H17 Br N2 O2 |
| SMILES | C1(=C(C(C2=C(CC(CC2=O)(C)C)O1)c1cccc(c1)Br)C#N)N |
| Title of publication | Crystal structural of 2-amino-4-(3-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo[b]pyran, C18H17BrN2O2 |
| 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 | 185 - 186 |
| a | 23.554 ± 0.002 Å |
| b | 9.306 ± 0.0008 Å |
| c | 15.7691 ± 0.0015 Å |
| α | 90° |
| β | 93.372 ± 0.009° |
| γ | 90° |
| Cell volume | 3450.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1376 |
| Weighted residual factors for all reflections included in the refinement | 0.1686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.949 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279287 (current) | 2022-11-15 | cif/ Adding structures of 8106093 via cif-deposit CGI script. |
8106093.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.