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Information card for entry 1553979
Preview
| Coordinates | 1553979.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 O3 |
|---|---|
| Calculated formula | C18 H18 O3 |
| SMILES | c12ccccc1c1c(cc2)O[C@@H]2[C@]3([C@@H]1OCC3)CCCO2.c12ccccc1c1c(cc2)O[C@H]2[C@@]3([C@H]1OCC3)CCCO2 |
| 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 | 12.6396 ± 0.001 Å |
| b | 9.6186 ± 0.0008 Å |
| c | 11.8318 ± 0.0009 Å |
| α | 90° |
| β | 103.394 ± 0.001° |
| γ | 90° |
| Cell volume | 1399.33 ± 0.19 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
1553979.cif |
| 236231 | 2019-11-24 | cif/ Adding structures of 1553978, 1553979, 1553980 via cif-deposit CGI script. |
1553979.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.