Information card for entry 4020616

Structure parameters

• Formula: C21 H25 N O S
• Calculated formula: C21 H25 N O S
• SMILES: S=C(N[C@H](c1ccccc1)[C@H]1CCCC[C@@]1(O)C)c1ccccc1.S=C(N[C@@H](c1ccccc1)[C@@H]1CCCC[C@]1(O)C)c1ccccc1
• Title of publication: N-Thioacyl 1,3-Amino Alcohols: Synthesis via Ring-Opening of Oxiranes with Thioamide Dianions and Applications as Key Intermediates Leading to Stereochemically Defined 5,6-Dihydro-4H-1,3-oxazines and 1,3-Amino Alcohols
• Authors of publication: Toshiaki Murai; Hiroaki Sano; Hiroyasu Kawai; Hideo Aso; Fumitoshi Shibahara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8148 - 8153
• a: 6.246 ± 0.005 Å
• b: 11.712 ± 0.009 Å
• c: 12.776 ± 0.009 Å
• α: 93.91 ± 0.01°
• β: 94.64 ± 0.01°
• γ: 93.54 ± 0.009°
• Cell volume: 927 ± 1 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No