Information card for entry 8101536

Structure parameters

• Formula: C16 H21 N O2 S
• Calculated formula: C16 H21 N O2 S
• SMILES: N1C(=O)[C@H]([C@H]([C@@H]([C@H]1c1ccccc1)C(=O)SCC)C)C
• Title of publication: Crystal structure of S-ethyl (3S,4R,5S,6S)-5-carbothioate-3,4-dimethyl- 6-phenyltetrahydropyridin-2(1H)-one, C~16~H~21~NO~2~S
• Authors of publication: Tinant, Bernard; Declercq, Jean-Paul; Jnoff, Eric; Ghosez, Leon
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 3
• Pages of publication: 321 - 322
• a: 19.844 ± 0.005 Å
• b: 5.684 ± 0.002 Å
• c: 14.646 ± 0.006 Å
• α: 90°
• β: 90.51 ± 0.03°
• γ: 90°
• Cell volume: 1651.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.0772
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No