Information card for entry 4035467

Structure parameters

• Formula: C20 H26 N2 O2 S2
• Calculated formula: C20 H26 N2 O2 S2
• SMILES: c1(c(C(=O)O[C@@H]2C[C@@H](CC[C@H]2C(C)C)C)nns1)SCc1ccccc1
• Title of publication: Addition of Diazo Compounds ipso-C-H Bond to Carbon Disulfide: Synthesis of 1,2,3-Thiadiazoles under Mild Conditions.
• Authors of publication: Zhang, Lei; Sun, Beiqi; Liu, Qianyi; Mo, Fanyang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 4275 - 4278
• a: 12.6402 ± 0.0006 Å
• b: 5.7117 ± 0.0003 Å
• c: 14.0248 ± 0.0007 Å
• α: 90°
• β: 94.438 ± 0.005°
• γ: 90°
• Cell volume: 1009.51 ± 0.09 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0362
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No