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Information card for entry 2208761
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Coordinates | 2208761.cif |
---|---|
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | Dicatharanthinium (2R,3R)-tartrate trihydrate |
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Chemical name | bis(methyl 3,4-didehydroibogamin-6-ium-18-carboxylate) (2R,3R)-tartrate trihydrate |
Formula | C46 H60 N4 O13 |
Calculated formula | C46 H60 N4 O13 |
SMILES | O(C(=O)[C@@]12c3[nH]c4ccccc4c3CC[NH+]3[C@@H]1C(=C[C@@H](C2)C3)CC)C.O(C(=O)[C@@]12c3[nH]c4ccccc4c3CC[NH+]3[C@@H]1C(=C[C@@H](C2)C3)CC)C.[O-]C(=O)[C@H](O)[C@@H](O)C(=O)[O-].O.O.O |
Title of publication | Dicatharanthinium (2<i>R</i>,3<i>R</i>)-tartrate trihydrate |
Authors of publication | Pei, Sai-Feng; Sun, Cui-Rong; Hu, Mao-Lin; Pan, Yuan-Jiang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 4 |
Pages of publication | o1414 - o1416 |
a | 10.1147 ± 0.0004 Å |
b | 18.8215 ± 0.0008 Å |
c | 23.4907 ± 0.0009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4472 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.076 |
Residual factor for significantly intense reflections | 0.0631 |
Weighted residual factors for significantly intense reflections | 0.1301 |
Weighted residual factors for all reflections included in the refinement | 0.1359 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
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/2208761.html
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Users of the data should acknowledge the original authors of the
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