Information card for entry 4020643

Structure parameters

• Formula: C21 H35 F N3 O3.5 S
• Calculated formula: C21 H35 F N3 O3.5 S
• SMILES: S(=O)(C(C)(C)C)N[C@@H](C)c1cc(F)ccc1N1CCN(CC1)C(=O)OC(C)(C)C.O
• 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: 6.4664 ± 0.0003 Å
• b: 12.282 ± 0.0007 Å
• c: 15.5671 ± 0.0008 Å
• α: 104.96 ± 0.001°
• β: 90.223 ± 0.001°
• γ: 98.037 ± 0.001°
• Cell volume: 1181.67 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No