Information card for entry 1545714

Structure parameters

• Formula: C12 H12 N2 O S
• Calculated formula: C12 H12 N2 O S
• SMILES: S=C1OC[C@H](Cc2c3ccccc3[nH]c2)N1
• Title of publication: Thiocarbonyl Surrogate via Combination of Sulfur and Chloroform for Thiocarbamide and Oxazolidinethione Construction.
• Authors of publication: Tan, Wei; Wei, Jianpeng; Jiang, Xuefeng
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 8
• Pages of publication: 2166 - 2169
• a: 5.2322 ± 0.0003 Å
• b: 10.0668 ± 0.0005 Å
• c: 10.7671 ± 0.0005 Å
• α: 90°
• β: 102.13 ± 0.001°
• γ: 90°
• Cell volume: 554.46 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No