Information card for entry 1574125

Structure parameters

• Formula: C8 H7 N
• Calculated formula: C8 H6 N
• Title of publication: One-pot synthesis of diaroyl benzothiepine-1,1-dioxides.
• Authors of publication: Chang, Meng-Yang; Hsueh, Nai-Chen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 15
• Pages of publication: 3572 - 3582
• a: 7.4555 ± 0.0002 Å
• b: 5.7258 ± 0.0002 Å
• c: 26.8292 ± 0.0008 Å
• α: 90°
• β: 92.871 ± 0.003°
• γ: 90°
• Cell volume: 1143.87 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No