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Information card for entry 1558044
Preview
Coordinates | 1558044.cif |
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Original paper (by DOI) | HTML |
Common name | 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer |
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Formula | C20 H24 O2 S2 |
Calculated formula | C20 O2 S2 |
SMILES | S([C@@H](S[C@H]1OCCCC1)[C@](O)(C)c1ccccc1)c1ccccc1.S([C@H](S[C@@H]1OCCCC1)[C@@](O)(C)c1ccccc1)c1ccccc1 |
Title of publication | Synthesis and Structure of an Intramolecularly Hydrogen-Bonded 2-Phenyl-1-phenylthio-1-(2-tetrahydropyranylthio)propan-2-ol Diastereomer |
Authors of publication | Kansikas, Jarno; Leskela, Markku; Sipila, Kaija; Hase, Tapio |
Journal of publication | Acta Chemica Scandinavica |
Year of publication | 1995 |
Journal volume | 49 |
Pages of publication | 809 - 812 |
a | 5.724 ± 0.003 Å |
b | 19.756 ± 0.007 Å |
c | 16.587 ± 0.006 Å |
α | 90° |
β | 96.31 ± 0.03° |
γ | 90° |
Cell volume | 1864.3 ± 1.4 Å3 |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0803 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.0409 |
Weighted residual factors for all reflections included in the refinement | 0.047 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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251944 (current) | 2020-05-11 | cif/ Adding structures of 1558044 via cif-deposit CGI script. |
1558044.cif |
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