Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518072
Preview
| Coordinates | 1518072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H24 O2 |
|---|---|
| Calculated formula | C26 H24 O2 |
| SMILES | O1c2c([C@H]3[C@@H](c4c(OCCC1)cccc4)C=C(c1ccccc1)C3)cccc2.O1c2c([C@@H]3[C@H](c4c(OCCC1)cccc4)C=C(c1ccccc1)C3)cccc2 |
| Title of publication | A novel intramolecular homoenolate annulation leading to the formation of cyclopentene-fused macrocycles. |
| Authors of publication | Seetha Lakshmi, K. C.; Sinu, C. R.; Padmaja, D. V. M.; Gopinathan, Anilkumar; Suresh, Eringathodi; Nair, Vijay |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 21 |
| Pages of publication | 5532 - 5535 |
| a | 12.3878 ± 0.0011 Å |
| b | 9.8635 ± 0.0009 Å |
| c | 16.296 ± 0.0014 Å |
| α | 90° |
| β | 100.385 ± 0.001° |
| γ | 90° |
| Cell volume | 1958.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0557 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1404 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518072.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518072.cif |
| 127258 | 2014-11-12 | cif/ Updating files of 1518072 Original log message: Adding full bibliography for 1518072.cif. |
1518072.cif |
| 125644 | 2014-10-21 | cif/ Adding structures of 1518072 via cif-deposit CGI script. |
1518072.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.