Information card for entry 4020648

Structure parameters

• Formula: C20 H30 F N3 O3 S
• Calculated formula: C20 H30 F N3 O3 S
• SMILES: S(=O)(C(C)(C)C)N=Cc1cccc(F)c1N1CCN(CC1)C(=O)OC(C)(C)C
• Title of publication: Practical Asymmetric Synthesis of α-Branched 2-Piperazinylbenzylamines by 1,2-Additions of Organometallic Reagents to N-tert-Butanesulfinyl Imines
• Authors of publication: Wanlong Jiang; Chen Chen; Dragan Marinkovic; Joe A. Tran; Caroline W. Chen; L. Melissa Arellano; Nicole S. White; Fabio C. Tucci
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8924 - 8931
• a: 7.2802 ± 0.0007 Å
• b: 9.3347 ± 0.0008 Å
• c: 31.939 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2170.5 ± 0.3 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No