Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8106805
Preview
| Coordinates | 8106805.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H16 N2 O |
|---|---|
| Calculated formula | C18 H16 N2 O |
| SMILES | c1ccc2c3c1cccc3NC(c1ccc(cc1)OC)N2 |
| Title of publication | Crystal structure of 2-(4-methoxyphenyl)-2,3-dihydro-1H-perimidine, C18H16N2O |
| Authors of publication | Li, Hong-Mei; Zu, En-Pu; Xu, Chen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 133 - 134 |
| a | 12.1735 ± 0.0003 Å |
| b | 7.36483 ± 0.00018 Å |
| c | 16.1137 ± 0.0004 Å |
| α | 90° |
| β | 103.028 ± 0.002° |
| γ | 90° |
| Cell volume | 1407.5 ± 0.06 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291.15 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 | 0.0449 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281235 (current) | 2023-03-02 | cif/ Adding structures of 8106805 via cif-deposit CGI script. |
8106805.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.