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Information card for entry 2234730
Preview
Coordinates | 2234730.cif |
---|---|
Structure factors | 2234730.hkl |
Original IUCr paper | HTML |
Common name | 3-azaniumyl-7-carboxytricyclo[2.2.1.0^2,6^]heptane-3-carboxylate monohydrate |
---|---|
Chemical name | <i>rac</i>-3-<i>exo</i>-Ammonio-7-<i>anti</i>- carboxytricyclo[2.2.1.0^2,6^]heptane-3-<i>endo</i>-carboxylate monohydrate |
Formula | C9 H13 N O5 |
Calculated formula | C9 H13 N O5 |
SMILES | O=C([O-])[C@@]1([NH3+])[C@@H]2[C@H]3[C@@H]2C[C@@H]1[C@@H]3C(=O)O.O.O=C([O-])[C@]1([NH3+])[C@H]2[C@@H]3[C@H]2C[C@H]1[C@H]3C(=O)O.O |
Title of publication | <i>rac</i>-3-<i>exo</i>-Ammonio-7-<i>anti</i>-carboxytricyclo[2.2.1.0.^2,6^]heptane-3-<i>endo</i>-carboxylate monohydrate |
Authors of publication | Smith, Graham; Wermuth, Urs D.; Jenkins, Ian D. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 5 |
Pages of publication | o1468 - o1469 |
a | 7.7565 ± 0.0002 Å |
b | 11.4103 ± 0.0002 Å |
c | 10.3339 ± 0.0003 Å |
α | 90° |
β | 94.888 ± 0.002° |
γ | 90° |
Cell volume | 911.27 ± 0.04 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0582 |
Residual factor for significantly intense reflections | 0.0375 |
Weighted residual factors for significantly intense reflections | 0.0858 |
Weighted residual factors for all reflections included in the refinement | 0.0913 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
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/2234730.html
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