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Information card for entry 7221832
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| Coordinates | 7221832.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1r,2R,6S,8r,10R,14S)-5,7,9,11- tetraoxatetracyclo[6.6.0.0^2,6^.0^10,14^]tetradecane |
|---|---|
| Formula | C10 H14 O4 |
| Calculated formula | C10 H14 O4 |
| SMILES | O1CC[C@@H]2C3[C@@H]4CCO[C@@H]4OC3O[C@H]12 |
| Title of publication | The distinctively singular self-assembly of a “molecular stair”: observation of a quadrilateral C–H⋯O hydrogen bonding cycle in the crystal structure of a tetracyclic oligo-tetrahydrofuran |
| Authors of publication | Rashid, Showkat; Bhat, Bilal A.; Sen, Saikat; Mehta, Goverdhan |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 87 |
| Pages of publication | 70899 |
| a | 10.42 ± 0.005 Å |
| b | 5.899 ± 0.003 Å |
| c | 15.377 ± 0.008 Å |
| α | 90° |
| β | 94.096 ± 0.007° |
| γ | 90° |
| Cell volume | 942.8 ± 0.8 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0858 |
| Residual factor for significantly intense reflections | 0.0778 |
| Weighted residual factors for significantly intense reflections | 0.1887 |
| Weighted residual factors for all reflections included in the refinement | 0.1933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.283 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7221832.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7221832.cif |
| 153540 | 2015-08-20 | cif/ Adding structures of 7221831, 7221832 via cif-deposit CGI script. |
7221832.cif |
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Users of the data should acknowledge the original authors of the
structural data.