Information card for entry 2208761

Structure parameters

• Common name: Dicatharanthinium (2R,3R)-tartrate trihydrate
• 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 ų
• 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