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Information card for entry 4030415
Preview
| Coordinates | 4030415.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H16 O4 S |
|---|---|
| Calculated formula | C11 H16 O4 S |
| SMILES | S(=O)(=O)(O[C@H]1C[C@H]2[C@H]3C(=O)[C@@H]1[C@H](CC3)C2)C |
| Title of publication | Synthetic Studies toward Polytwistane Hydrocarbon Nanorods. |
| Authors of publication | Olbrich, Martin; Mayer, Peter; Trauner, Dirk |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 4 |
| Pages of publication | 2042 - 2055 |
| a | 6.4001 ± 0.0002 Å |
| b | 8.8476 ± 0.0002 Å |
| c | 19.4784 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1102.97 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030415.cif |
| 178483 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04. |
4030415.cif |
| 132922 | 2015-03-04 | cif/ Updating files of 4030407, 4030408, 4030409, 4030410, 4030411, 4030412, 4030413, 4030414, 4030415, 4030416, 4030417, 4030418 Original log message: Adding full bibliography for 4030407--4030418.cif. |
4030415.cif |
| 129238 | 2014-12-30 | cif/ Adding structures of 4030407, 4030408, 4030409, 4030410, 4030411, 4030412, 4030413, 4030414, 4030415, 4030416, 4030417, 4030418 via cif-deposit CGI script. |
4030415.cif |
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Users of the data should acknowledge the original authors of the
structural data.