Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7123568
Preview
| Coordinates | 7123568.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C38 H34 N2 O5 |
|---|---|
| Calculated formula | C38 H34 N2 O5 |
| Title of publication | Bicyclization reaction with two molecular allenyl ketones and isocyanides: a synthesis of lactone-containing azaspirocycle derivative |
| Authors of publication | Li, Jian; Yuan, Hongdong; Tang, Chongrong; Su, Shikuan; Cui, Lei; Jia, Xueshun; Li, Chunju |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 10.1019 ± 0.0012 Å |
| b | 25.379 ± 0.003 Å |
| c | 12.279 ± 0.0013 Å |
| α | 90° |
| β | 92.347 ± 0.009° |
| γ | 90° |
| Cell volume | 3145.4 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.34138 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123568.cif |
| 215609 | 2019-05-31 | cif/ Adding structures of 7123568, 7123569 via cif-deposit CGI script. |
7123568.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.