Information card for entry 2100685

Structure parameters

• Chemical name: strychninium N-4-nitrobenzoyl-D-alaninate dihydrate
• Formula: C31 H36 N4 O9
• Calculated formula: C31 H36 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.O.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: 7.868 ± 0.002 Å
• b: 10.757 ± 0.002 Å
• c: 34.038 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2880.8 ± 0.9 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: 0.1004
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No