Information card for entry 4115237

Structure parameters

• Formula: C24 H35 N3 O9 S
• Calculated formula: C24 H32 N3 O9 S
• SMILES: S(=O)(=O)([O-])c1ccc(N(=O)=O)cc1.O(CCC)CC(O)COc1ccc(NC(=O)CC[N+](C)(C)C)cc1
• Title of publication: Mechanism of Preferential Enrichment, an Unusual Enantiomeric Resolution Phenomenon Caused by Polymorphic Transition during Crystallization of Mixed Crystals Composed of Two Enantiomers
• Authors of publication: Rui Tamura; Daisuke Fujimoto; Zsolt Lepp; Kentaro Misaki; Hideyuki Miura; Hiroki Takahashi; Takanori Ushio; Tadashi Nakai; Ken Hirotsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13139 - 13153
• a: 9.337 ± 0.002 Å
• b: 16.2932 ± 0.0007 Å
• c: 9.338 ± 0.003 Å
• α: 100.57 ± 0.02°
• β: 103.63 ± 0.01°
• γ: 80.88 ± 0.01°
• Cell volume: 1347.2 ± 0.5 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No