Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554336
Preview
| Coordinates | 1554336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1R,2R,4aS,12bS)-1-chloro-2-hydroxy-2,5,5,7-tetramethyl-1,2,3,4,4a,5,7,12b-octahydro-12H-isochromeno[3,4-b]quinolin-12-one |
|---|---|
| Formula | C20.57 H26.27 Cl N O3.57 |
| Calculated formula | C20 H24 Cl N O3 |
| Title of publication | Searching for original natural products by molecular networking: detection, isolation and total synthesis of chloroaustralasines |
| Authors of publication | Olivon, F.; Apel, C.; Retailleau, P.; Allard, P. M.; Wolfender, J. L.; Touboul, D.; Roussi, F.; Litaudon, M.; Desrat, S. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 14 |
| Pages of publication | 2171 |
| a | 18.4603 ± 0.0003 Å |
| b | 16.6736 ± 0.0003 Å |
| c | 13.8087 ± 0.001 Å |
| α | 90° |
| β | 103.239 ± 0.007° |
| γ | 90° |
| Cell volume | 4137.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.1415 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.2 |
| Weighted residual factors for all reflections included in the refinement | 0.2755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 237138 (current) | 2019-11-24 | cif/ Adding structures of 1554336, 1554337, 1554338, 1554339, 1554340, 1554341, 1554342, 1554343 via cif-deposit CGI script. |
1554336.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.