Information card for entry 2015242

Structure parameters

• Chemical name: strychninium N-phthaloyl-β-alaninate N-phthaloyl-β-alanine
• Formula: C43 H40 N4 O10
• Calculated formula: C43 H40 N4 O10
• SMILES: O1[C@H]2CC(=O)N3c4ccccc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)C[NH+](CC4)[C@H]5C2.O=C([O-])CCN1C(=O)c2ccccc2C1=O.O=C(O)CCN1C(=O)c2ccccc2C1=O
• Title of publication: Strychninium <i>N</i>-phthaloyl-β-alaninate <i>N</i>-phthaloyl-β-alanine and brucinium <i>N</i>-phthaloyl-β-alaninate 5.67-hydrate
• Authors of publication: Agata Białońska; Zbigniew Ciunik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o182 - o185
• a: 7.788 ± 0.002 Å
• b: 16.596 ± 0.003 Å
• c: 27.986 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3617.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes