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Information card for entry 4108453
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Coordinates | 4108453.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (1S,2S,3R,4S)-3-methoxy-2-methyl-1,4-diphenylcyclobutanol |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4108453.html
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Users of the data should acknowledge the original authors of the
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