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Information card for entry 4025843
Preview
Coordinates | 4025843.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | perhydro-2,3,4a,6,7,8a-naphthalenehexol |
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Formula | C10 H18 O6 |
Calculated formula | C10 H18 O6 |
SMILES | O[C@@]12C[C@H](O)[C@@H](O)C[C@@]1(O)C[C@@H](O)[C@H](O)C2 |
Title of publication | A Vicarious One-Pot Transformation of a Fluorocyclitol to a Polycyclitol: Observation of a Formal 4-Fold Axial-Equatorial Epimerization on a Conformationally Locked Scaffold |
Authors of publication | Goverdhan Mehta; Saikat Sen |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 8287 - 8290 |
a | 5.8081 ± 0.0006 Å |
b | 10.9082 ± 0.001 Å |
c | 8.2899 ± 0.0008 Å |
α | 90° |
β | 91.556 ± 0.006° |
γ | 90° |
Cell volume | 525.02 ± 0.09 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0657 |
Residual factor for significantly intense reflections | 0.041 |
Weighted residual factors for significantly intense reflections | 0.1006 |
Weighted residual factors for all reflections included in the refinement | 0.1102 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKa |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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