Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504020
Preview
Coordinates | 1504020.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (3SR,3aRS,4SR,9aRS)-4-Benzyl-3-isopropyl-1,2,3,4,9,9a-hexahydro- 3aH-cyclopenta[b]naphthalen-3a-ol |
---|---|
Formula | C23 H28 O |
Calculated formula | C23 H28 O |
SMILES | [C@@H]1(CC[C@H]2[C@@]1([C@H](c1ccccc1C2)Cc1ccccc1)O)C(C)C.[C@H]1(CC[C@@H]2[C@]1([C@@H](c1ccccc1C2)Cc1ccccc1)O)C(C)C |
Title of publication | Medium-sized carbocycles by samarium diiodide-induced carbonyl-alkene cyclizations. |
Authors of publication | Saadi, Jakub; Lentz, Dieter; Reissig, Hans-Ulrich |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 15 |
Pages of publication | 3334 - 3337 |
a | 9.769 ± 0.002 Å |
b | 14.36 ± 0.003 Å |
c | 14.469 ± 0.003 Å |
α | 71.8 ± 0.005° |
β | 88.188 ± 0.004° |
γ | 70.926 ± 0.004° |
Cell volume | 1816.7 ± 0.7 Å3 |
Cell temperature | 143 ± 2 K |
Ambient diffraction temperature | 143 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0602 |
Residual factor for significantly intense reflections | 0.0476 |
Weighted residual factors for significantly intense reflections | 0.1248 |
Weighted residual factors for all reflections included in the refinement | 0.1346 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1504020.html
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.