Information card for entry 7249548

Structure parameters

• Formula: C28 H24 N2 O3 S2
• Calculated formula: C28 H24 N2 O3 S2
• Title of publication: EtOH-mediated cascade C(sp3)–H alkylation via aromatization-driven [1,6]-hydride transfer: green and divergent synthesis of spirocyclic azepino[4,3,2-cd]indoles
• Authors of publication: Shen, Yao-Bin; Zhuang, Qian-Hao; Wang, Xiao-Lin; An, Xiao-De; Qiu, Bin; Shi, Tiesheng; Xiao, Jian
• Journal of publication: Green Chemistry
• Year of publication: 2024
• a: 13.5403 ± 0.0017 Å
• b: 19.974 ± 0.002 Å
• c: 9.3867 ± 0.0011 Å
• α: 90°
• β: 108.212 ± 0.003°
• γ: 90°
• Cell volume: 2411.5 ± 0.5 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 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: 0.1176
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No