Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555534
Preview
| Coordinates | 1555534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H28 N2 O3 |
|---|---|
| Calculated formula | C20 H28 N2 O3 |
| SMILES | O1C[C@@H]2N(Cc3ccccc3)CC3(N[C@H]2C1)CCC1(OCCO1)CC3 |
| Title of publication | Silicon Amine Reagents for the Photocatalytic Synthesis of Piperazines from Aldehydes and Ketones. |
| Authors of publication | Hsieh, Sheng-Ying; Bode, Jeffrey W. |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2098 - 2101 |
| a | 9.7442 ± 0.0009 Å |
| b | 6.1717 ± 0.0005 Å |
| c | 14.9524 ± 0.0013 Å |
| α | 90° |
| β | 90.609 ± 0.002° |
| γ | 90° |
| Cell volume | 899.16 ± 0.14 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555534.cif |
| 238864 | 2019-11-24 | cif/ Adding structures of 1555534 via cif-deposit CGI script. |
1555534.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.