Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8105149
Preview
| Coordinates | 8105149.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 I N2 O |
|---|---|
| Calculated formula | C17 H15 I N2 O |
| SMILES | Ic1cc2c(=O)n(c(nc2cc1)CCC)c1ccccc1 |
| Title of publication | Crystal structure of 6-iodo-3-phenyl-2-propylquinazolin-4(3H)-one, C17H15IN2O |
| Authors of publication | El-Azab, Adel S.; Ghabbour, Hazem A.; Abdel-Aziz, Alaa A.-M.; Alkahtani, Hamad M. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 489 - 491 |
| a | 23.6958 ± 0.0012 Å |
| b | 5.5334 ± 0.0002 Å |
| c | 15.9712 ± 0.0009 Å |
| α | 90° |
| β | 132.329 ± 0.003° |
| γ | 90° |
| Cell volume | 1548.16 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1139 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0782 |
| Weighted residual factors for all reflections included in the refinement | 0.0931 |
| 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 |
|---|---|---|---|
| 274915 (current) | 2022-05-05 | cif/ Adding structures of 8105149 via cif-deposit CGI script. |
8105149.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.