Information card for entry 7210335

Structure parameters

• Chemical name: strychninium N-(3,5-dinitrobenzoyl)-L-asparaginate 5-hydrate
• Formula: C32 H42 N6 O15
• Calculated formula: C32 H42 N6 O15
• 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)c1cc(N(=O)=O)cc(N(=O)=O)c1)CC(=O)N.O.O.O.O.O
• Title of publication: Spontaneous racemic resolution ‒ towards control of molecular recognition nature
• Authors of publication: Białońska, Agata; Ciunik, Zbigniew
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 33
• Pages of publication: 6448
• a: 7.73 ± 0.002 Å
• b: 11.896 ± 0.003 Å
• c: 37.812 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3477 ± 1.3 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: 0.0671
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No