Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7130060
Preview
| Coordinates | 7130060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H21 N O3 |
|---|---|
| Calculated formula | C18 H21 N O3 |
| SMILES | O(c1cc2c(cc1OC)C1=C3N(C(=O)CC3CCC1)CC2)C |
| Title of publication | A Stereospecific Total Synthesis of dl-Hexahydroapoerysopine |
| Authors of publication | Fang, Da-Shu; Deng, Jun; Zheng, Jianfeng; Li, Wei-Dong Z. |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 11.9211 ± 0.0006 Å |
| b | 7.5981 ± 0.0003 Å |
| c | 17.16 ± 0.001 Å |
| α | 90° |
| β | 109.38 ± 0.006° |
| γ | 90° |
| Cell volume | 1466.24 ± 0.14 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1509 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275081 (current) | 2022-05-06 | cif/ Adding structures of 7130059, 7130060, 7130061, 7130062, 7130063, 7130064 via cif-deposit CGI script. |
7130060.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.