Information card for entry 4020614

Structure parameters

• Formula: C24 H27 N O2 S
• Calculated formula: C24 H27 N O2 S
• SMILES: S=C(N[C@@H](c1ccccc1)[C@@H](c1ccccc1)CO)c1ccccc1.OCC.S=C(N[C@H](c1ccccc1)[C@H](c1ccccc1)CO)c1ccccc1.OCC
• 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: 11.106 ± 0.002 Å
• b: 10.496 ± 0.001 Å
• c: 18.526 ± 0.003 Å
• α: 90°
• β: 104.256 ± 0.006°
• γ: 90°
• Cell volume: 2093.2 ± 0.4 ų
• Cell temperature: 193.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No