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Information card for entry 2222202
Preview
Coordinates | 2222202.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | <i>rac</i>-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid‒2-amino-1,3,4-thiadiazole‒water (1/1/1) |
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Formula | C10 H15 N3 O6 S |
Calculated formula | C10 H15 N3 O6 S |
SMILES | c1sc(N)nn1.[C@H]12[C@H]([C@H]([C@H](CC1)O2)C(=O)O)C(=O)O.O |
Title of publication | <i>rac</i>-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid‒2-amino-1,3,4-thiadiazole‒water (1/1/1) |
Authors of publication | Wang, Na; Lin, Qiu-Yue; Wang, Yan-Jun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 7 |
Pages of publication | o1590 |
a | 5.7678 ± 0.0005 Å |
b | 18.4267 ± 0.0015 Å |
c | 12.7546 ± 0.0011 Å |
α | 90° |
β | 101.336 ± 0.006° |
γ | 90° |
Cell volume | 1329.1 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0738 |
Residual factor for significantly intense reflections | 0.046 |
Weighted residual factors for significantly intense reflections | 0.1217 |
Weighted residual factors for all reflections included in the refinement | 0.1332 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2222202.html
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