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Information card for entry 1519117
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1519117.cif |
---|
Formula | C21 H22 O6 |
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Calculated formula | C21 H22 O6 |
SMILES | Oc1cc2c(cc1OC)c1c(C[C@H]3[C@H](C2)C(=O)OC3)cc(OC)c(OC)c1.Oc1cc2c(cc1OC)c1c(C[C@@H]3[C@@H](C2)C(=O)OC3)cc(OC)c(OC)c1 |
Title of publication | C21H22O6 |
Authors of publication | Ward, Robert S.; Harman, Mary; Hursthouse, Michael B. |
Journal of publication | Crystal Structure Report Archive |
Year of publication | 1992 |
Pages of publication | 1022 |
a | 8.27 ± 0.005 Å |
b | 8.87 ± 0.004 Å |
c | 13.05 ± 0.009 Å |
α | 81.84 ± 0.03° |
β | 84.41 ± 0.03° |
γ | 78.71 ± 0.01° |
Cell volume | 926.9 ± 1 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 | 0.093 |
Residual factor for significantly intense reflections | 0.0425 |
Weighted residual factors for significantly intense reflections | 0.0806 |
Weighted residual factors for all reflections included in the refinement | 0.1216 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.446 |
Diffraction radiation wavelength | 0.71069 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/1519117.html
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