Information card for entry 2100684

Structure parameters

• Chemical name: strychninium N-4-nitrobenzoyl-L-alaninate dimethanol solvate
• Formula: C33 H40 N4 O9
• Calculated formula: C33 H40 N4 O9
• 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)[C@@H](NC(=O)c1ccc(N(=O)=O)cc1)C.OC.OC
• Title of publication: Hydrophobic `lock and key' recognition of <i>N</i>-4-nitrobenzoylamino acid by strychnine
• Authors of publication: A. Bialonska; Z. Ciunik
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: 1061 - 1070
• a: 7.478 ± 0.002 Å
• b: 18.007 ± 0.002 Å
• c: 11.416 ± 0.002 Å
• α: 90°
• β: 98.58 ± 0.03°
• γ: 90°
• Cell volume: 1520 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No