Information card for entry 4519003

Structure parameters

• Formula: C16 H14 N2 O S
• Calculated formula: C16 H14 N2 O S
• 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: 6.4476 ± 0.0002 Å
• b: 9.4727 ± 0.0003 Å
• c: 12.1525 ± 0.0003 Å
• α: 96.18 ± 0.002°
• β: 92.803 ± 0.002°
• γ: 108.433 ± 0.003°
• Cell volume: 697.34 ± 0.04 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0423
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No