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Information card for entry 1542657
Preview
| Coordinates | 1542657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H9 O3 P S |
|---|---|
| Calculated formula | C18 H9 O3 P S |
| SMILES | P12(=O)c3c4Sc5c2c(Oc2c1c(Oc3ccc4)ccc2)ccc5 |
| Title of publication | Synthesis of Phosphorus-Centered and Chalcogen-Bridged Concave Molecules: Modulation of Bowl Geometries and Packing Structures by Changing Bridging Atoms. |
| Authors of publication | Yamamura, Masaki; Hasegawa, Toru; Nabeshima, Tatsuya |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 4 |
| Pages of publication | 816 - 819 |
| a | 8.3936 ± 0.0003 Å |
| b | 15.6127 ± 0.0006 Å |
| c | 10.697 ± 0.0004 Å |
| α | 90° |
| β | 100.496 ± 0.001° |
| γ | 90° |
| Cell volume | 1378.35 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0425 |
| Weighted residual factors for significantly intense reflections | 0.0987 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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. |
1542657.cif |
| 177307 | 2016-03-04 | cif/ Adding structures of 1542657 via cif-deposit CGI script. |
1542657.cif |
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Users of the data should acknowledge the original authors of the
structural data.