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Information card for entry 2008964
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 2008964.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (±)-(3'aα,3'bα,6'aα,7'aα)-octahydro-5,5-dimethyl-spiro[1,3-dioxane- 2,5'(2'H)pentaleno[2,1-b]furan]-2'-one |
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Formula | C15 H22 O4 |
Calculated formula | C15 H22 O4 |
SMILES | O1C2(OCC(C1)(C)C)C[C@@H]1[C@H](C2)[C@H]2[C@H](OC(=O)C2)C1.O1C2(OCC(C1)(C)C)C[C@H]1[C@@H](C2)[C@@H]2[C@@H](OC(=O)C2)C1 |
Title of publication | (±)-(3'aα,3'bα,6'aα,7'aα)- and (±)-(3'aα,3'bβ,6'aβ,7'aα)-2,3,3a,3b,4,5,6,6a,7,7a-decahydro-5,5-dimethylspiro[1,3-dioxane-2,5'-pentaleno[2,1-<i>b</i>]furan]-2'-one |
Authors of publication | Bats, Jan W.; Öhlinger, Stefan H.; Mulzer, Johann |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1999 |
Journal volume | 55 |
Journal issue | 9 |
Pages of publication | IUC9900111 |
a | 5.6779 ± 0.001 Å |
b | 6.3017 ± 0.0011 Å |
c | 20.48 ± 0.003 Å |
α | 88.37 ± 0.011° |
β | 86.483 ± 0.007° |
γ | 70.162 ± 0.011° |
Cell volume | 688 ± 0.2 Å3 |
Cell temperature | 134 ± 2 K |
Ambient diffraction temperature | 134 ± 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 | 0.045 |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for all reflections included in the refinement | 0.125 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.557 |
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/2008964.html
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