Information card for entry 7251603

Structure parameters

• Formula: C17 H16 Br N S
• Calculated formula: C17 H16 Br N S
• Title of publication: Construction of sulfur-substituted methylenecyclobutanes via thioaromatization of [1.1.1]propellane with sulfenamides
• Authors of publication: Hong, Jun; Wu, Tianbao; Yu, Zhihao; Zhu, Yu; Tang, Daijun; Wang, Minyan; Jiang, Xinpeng
• Journal of publication: Green Chemistry
• Year of publication: 2026
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 3226 - 3231
• a: 9.4027 ± 0.0004 Å
• b: 12.8347 ± 0.0005 Å
• c: 13.5644 ± 0.0005 Å
• α: 90°
• β: 108.264 ± 0.001°
• γ: 90°
• Cell volume: 1554.5 ± 0.11 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No