Information card for entry 4115238

Structure parameters

• Formula: C28 H34 N2 O7 S
• Calculated formula: C24 H34 N3 O8 S
• SMILES: S(=O)(=O)([O-])c1ccc(N(=O)=O)cc1.OC(CCCC)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: 6.5805 ± 0.0004 Å
• b: 13.1199 ± 0.0012 Å
• c: 16.299 ± 0.002 Å
• α: 76.31 ± 0.004°
• β: 83.043 ± 0.005°
• γ: 80.41 ± 0.005°
• Cell volume: 1343.2 ± 0.2 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: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No