Information card for entry 4519004

Structure parameters

• Formula: C16 H12 N2 S
• Calculated formula: C16 H12 N2 S
• SMILES: S1c2c(C(C#N)(C\1=N\c1ccccc1)C)cccc2
• Title of publication: Chemoselective Ullmann Reaction of α-Trisubstituted Thioamides: Synthesis of Novel 2-Iminobenzothiolanes.
• Authors of publication: Bhattacharya, Anwesha; Thirupathi, Annaram; Natarajan, Pradeep; Peruncheralathan, Saravanan
• Journal of publication: ACS omega
• Year of publication: 2021
• Journal volume: 6
• Journal issue: 32
• Pages of publication: 21169 - 21180
• a: 8.1526 ± 0.0002 Å
• b: 9.0963 ± 0.0002 Å
• c: 10.4069 ± 0.0002 Å
• α: 106.308 ± 0.002°
• β: 104.374 ± 0.002°
• γ: 103.637 ± 0.002°
• Cell volume: 677.68 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0462
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No