Information card for entry 2100687

Structure parameters

• Chemical name: strychninium N-4-nitrobenzoyl-L-serinate methanol solvate hydrate
• Formula: C32 H38 N4 O10
• Calculated formula: C32 H38 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)[C@@H](NC(=O)c1ccc(N(=O)=O)cc1)CO.OC.O
• 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: 7.483 ± 0.002 Å
• b: 11.5 ± 0.002 Å
• c: 34.436 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2963.4 ± 1 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: 0.1033
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No