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Information card for entry 2213375
Preview
Coordinates | 2213375.cif |
---|---|
Structure factors | 2213375.hkl |
Original IUCr paper | HTML |
Common name | (2aRS,3RS,4aSR,6aRS,6bSR)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4- dioxacyclopenta[cd]pentalen-2(5H)-one |
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Formula | C8 H10 O4 |
Calculated formula | C8 H10 O4 |
SMILES | O1[C@@H]2[C@H]3[C@H](O[C@@H]([C@H]3C1=O)O)CC2.O1[C@H]2[C@@H]3[C@@H](O[C@H]([C@@H]3C1=O)O)CC2 |
Title of publication | (2a<i>RS</i>,3<i>RS</i>,4a<i>SR</i>,6a<i>RS</i>,6b<i>SR</i>)-3-Hydroxy-2a,3,4a,6,6a,6b-hexahydro-1,4-dioxacyclopenta[cd]pentalen-2(5<i>H</i>)-one |
Authors of publication | Christian Peifer; Schollmeyer, Dieter; Melanie Tschertsche; Stefan Laufer |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 5 |
Pages of publication | o2249 - o2251 |
a | 9.7712 ± 0.0006 Å |
b | 10.0443 ± 0.0003 Å |
c | 8.1779 ± 0.0005 Å |
α | 90° |
β | 112.568 ± 0.003° |
γ | 90° |
Cell volume | 741.16 ± 0.07 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 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 | 0.045 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.1101 |
Weighted residual factors for all reflections included in the refinement | 0.1124 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2213375.html
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Users of the data should acknowledge the original authors of the
structural data.