Information card for entry 1554356

Structure parameters

• Formula: C14 H11 N S2
• Calculated formula: C14 H11 N S2
• SMILES: S1c2c(N(Cc3ccccc3)C1=S)cccc2
• Title of publication: Green carbon disulfide surrogateviaa combination of potassium sulfide and chloroform for benzothiazine-thione and benzothiazole-thione construction
• Authors of publication: Tan, Wei; Wang, Cuihong; Jiang, Xuefeng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2390
• a: 7.2615 ± 0.0001 Å
• b: 11.8328 ± 0.0002 Å
• c: 14.2292 ± 0.0003 Å
• α: 90°
• β: 94.546 ± 0.002°
• γ: 90°
• Cell volume: 1218.78 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No