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Information card for entry 2241345
Preview
Coordinates | 2241345.cif |
---|---|
Structure factors | 2241345.hkl |
Original IUCr paper | HTML |
Common name | (1<i>S</i>,2<i>R</i>,6<i>R</i>,8<i>R</i>,9<i>S</i>)-3,5,7,10,12-\ Pentaoxatricyclo[7.3.0.0^2,6^]dodecan-8-ylmethanol |
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Chemical name | 1,2,3,4-di-<i>O</i>-Methylene-α-<i>D</i>-galactopyranose |
Formula | C8 H12 O6 |
Calculated formula | C8 H12 O6 |
SMILES | O1[C@@H]([C@H]2[C@@H]([C@H]3OCO[C@@H]13)OCO2)CO |
Title of publication | Crystal structure of 1,2,3,4-di-<i>O</i>-methylene-α-<small>D</small>-galactopyranose |
Authors of publication | Tiritiris, Ioannis; Tussetschläger, Stefan; Kantlehner, Willi |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
Pages of publication | o961 - o962 |
a | 6.4876 ± 0.0006 Å |
b | 6.6364 ± 0.0005 Å |
c | 20.1224 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 866.36 ± 0.12 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0333 |
Residual factor for significantly intense reflections | 0.0291 |
Weighted residual factors for significantly intense reflections | 0.0726 |
Weighted residual factors for all reflections included in the refinement | 0.0745 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/2241345.html
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Users of the data should acknowledge the original authors of the
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