Information card for entry 4038774

Structure parameters

• Formula: C11 H12 N2 S
• Calculated formula: C11 H12 N2 S
• Title of publication: <i>tert</i>-Amino Effect-Promoted Rearrangement of Aryl Isothiocyanate: A Versatile Approach to Benzimidazothiazepines and Benzimidazothioethers.
• Authors of publication: Geng, Xinyu; Liu, Siyuan; Wang, Wenyao; Qu, Jingping; Wang, Baomin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12635 - 12643
• a: 6.5847 ± 0.0007 Å
• b: 8.4285 ± 0.0009 Å
• c: 9.4274 ± 0.0011 Å
• α: 89.0396 ± 0.0017°
• β: 72.6274 ± 0.0016°
• γ: 80.7426 ± 0.0017°
• Cell volume: 492.57 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0342
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No