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Information card for entry 4108453
Preview
| Coordinates | 4108453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (1S,2S,3R,4S)-3-methoxy-2-methyl-1,4-diphenylcyclobutanol |
|---|---|
| Chemical name | (1S,2S,3R,4S)-3-methoxy-2-methyl-1,4-diphenylcyclobutanol |
| Formula | C18 H20 O2 |
| Calculated formula | C18 H20 O2 |
| SMILES | O([C@@H]1[C@@H]([C@](O)([C@H]1c1ccccc1)c1ccccc1)C)C.O[C@@]1([C@@H]([C@H](OC)[C@H]1c1ccccc1)C)c1ccccc1 |
| Title of publication | Intramolecular O-H...O Hydrogen-Bond-Mediated Reversal in the Partitioning of Conformationally Restricted Triplet 1,4-Biradicals and Amplification of Diastereodifferentiation in Their Lifetimes |
| Authors of publication | Jarugu Narasimha Moorthy; Subhas Samanta; Apurba L. Koner; Satyajit Saha; Werner M. Nau |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 13608 - 13617 |
| a | 24.824 ± 0.003 Å |
| b | 9.6318 ± 0.0009 Å |
| c | 26.586 ± 0.002 Å |
| α | 90° |
| β | 104.671 ± 0.003° |
| γ | 90° |
| Cell volume | 6149.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0975 |
| Residual factor for significantly intense reflections | 0.0666 |
| Weighted residual factors for significantly intense reflections | 0.1732 |
| Weighted residual factors for all reflections included in the refinement | 0.203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4108453.cif |
| 178830 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/84. |
4108453.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4108453.cif |
| 56807 | 2012-05-15 | cif/ Adding structures of 4108453 via cif-deposit CGI script. |
4108453.cif |
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