Information card for entry 1100656

Structure parameters

• Formula: C10 H11 N O S
• Calculated formula: C10 H11 N O S
• SMILES: C[C@@H]1NC(=S)O[C@@H]1c1ccccc1
• Title of publication: Crystal Structures of Chiral and Racemic 4-Methyl-5-phenyl-1,3-oxazolidine-2-thione
• Authors of publication: Kitoh, Soh-ichi; Senda, Hitoshi; Kunimoto, Ko-Ki
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x15 - x16
• a: 10.104 ± 0.002 Å
• b: 32.447 ± 0.001 Å
• c: 6.014 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1971.7 ± 0.5 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for all reflections included in the refinement: 0.0398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No