Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549460
Preview
| Coordinates | 1549460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 O2 |
|---|---|
| Calculated formula | C18 H22 O2 |
| SMILES | [C@@]123CCC[C@@H]1CC1=C(C(=O)CC1)[C@@]1(CCCCC1=C2)O3.[C@]123CCC[C@H]1CC1=C(C(=O)CC1)[C@]1(CCCCC1=C2)O3 |
| Title of publication | Modular access to functionalized 5-8-5 fused ring systems <i>via</i> a photoinduced cycloisomerization reaction. |
| Authors of publication | Salvati, Anna E.; Law, James A.; Liriano, Josue; Frederich, James H. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 24 |
| Pages of publication | 5389 - 5393 |
| a | 14.4406 ± 0.0013 Å |
| b | 9.5463 ± 0.0009 Å |
| c | 10.3489 ± 0.0009 Å |
| α | 90° |
| β | 98.2686 ± 0.0011° |
| γ | 90° |
| Cell volume | 1411.8 ± 0.2 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0463 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549460.cif |
| 228632 | 2019-11-17 | cif/ Updating files of 1549457, 1549458, 1549459, 1549460, 1549461, 1549462, 1549463, 1549464 Original log message: Adding full bibliography for 1549457--1549464.cif. |
1549460.cif |
| 207975 | 2018-05-25 | cif/ Adding structures of 1549457, 1549458, 1549459, 1549460, 1549461, 1549462, 1549463, 1549464 via cif-deposit CGI script. |
1549460.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.