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Information card for entry 2004847
Preview
Coordinates | 2004847.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (1RS,2SR,6SR,7SR,8SR)1-acetoxy-3-oxatricyclo[6.5.0.0^2,7^]tridecan-6,7-diol |
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Formula | C14 H22 O5 |
Calculated formula | C14 H22 O5 |
SMILES | CC(=O)O[C@]12CCCCC[C@H]1[C@]1([C@@H]2OCC[C@@H]1O)O.CC(=O)O[C@@]12CCCCC[C@@H]1[C@@]1([C@H]2OCC[C@H]1O)O |
Title of publication | Structural Aspects of the Transposition Reaction of Oxatricyclo[6.5.0.0^2,7^]tridecane-6,7-diol Monomesylate |
Authors of publication | Ianelli, S.; Nardelli, M.; Belletti, D.; Jamart-Grégoire, B.; Mercier-Girardot, S.; Caubère, P. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1996 |
Journal volume | 52 |
Journal issue | 5 |
Pages of publication | 1243 - 1248 |
a | 7.909 ± 0.003 Å |
b | 12.608 ± 0.009 Å |
c | 15.303 ± 0.011 Å |
α | 112.13 ± 0.04° |
β | 104.58 ± 0.05° |
γ | 91.52 ± 0.04° |
Cell volume | 1355.4 ± 1.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0714 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for all reflections | 0.098 |
Weighted residual factors for significantly intense reflections | 0.0845 |
Goodness-of-fit parameter for all reflections | 0.932 |
Goodness-of-fit parameter for significantly intense reflections | 1.05 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/2004847.html
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Users of the data should acknowledge the original authors of the
structural data.