Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7242032
Preview
| Coordinates | 7242032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (2aR,7S,7aS,7bR)-7-bromo-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro- 6-methylnaphthalene-5-yl]-oxomethyl}-2,2a,3,4,6,7,7a,7b-octahydro- 7b-hydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione |
|---|---|
| Formula | C20 H24 Br N O5 |
| Calculated formula | C20 H24 Br N O5 |
| SMILES | O1C(=O)[C@@H]2CCN3C(=O)[C@]([C@H]1[C@]23O)(C(=O)[C@H]1[C@H](C=C[C@H]2CCCC[C@H]12)C)Br |
| Title of publication | Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding |
| Authors of publication | Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 7 |
| Pages of publication | 1578 - 1587 |
| a | 8.1266 ± 0.0018 Å |
| b | 6.78 ± 0.0006 Å |
| c | 17.9128 ± 0.0015 Å |
| α | 90° |
| β | 97.228 ± 0.009° |
| γ | 90° |
| Cell volume | 979.1 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for all reflections | 0.1108 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Goodness-of-fit parameter for all reflections | 1.056 |
| Goodness-of-fit parameter for significantly intense reflections | 1.016 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262584 (current) | 2021-03-05 | cif/ Updating files of 7242031, 7242032 Original log message: Adding full bibliography for 7242031--7242032.cif. |
7242032.cif |
| 260855 | 2021-01-08 | cif/ Adding structures of 7242031, 7242032 via cif-deposit CGI script. |
7242032.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.