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Information card for entry 1553978
Preview
| Coordinates | 1553978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O2 |
|---|---|
| Calculated formula | C18 H18 O2 |
| SMILES | c12cccc3c1c(ccc3)[C@H]1[C@@]3([C@H]2OCC3)CCCO1 |
| Title of publication | Tandem Prins-type cyclization for the stereoselective construction of fused polycyclic ring systems |
| Authors of publication | Someswarao, B.; P., Rasvan Khan; Reddy, B. Jagan Mohan; B., Sridhar; B., V. Subba Reddy |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 1320 |
| a | 7.9384 ± 0.0009 Å |
| b | 9.9744 ± 0.0012 Å |
| c | 17.126 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1356 ± 0.3 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0732 |
| Residual factor for significantly intense reflections | 0.0717 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.1693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.246 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553978.cif |
| 236231 | 2019-11-24 | cif/ Adding structures of 1553978, 1553979, 1553980 via cif-deposit CGI script. |
1553978.cif |
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Users of the data should acknowledge the original authors of the
structural data.