Information card for entry 7249547

Structure parameters

• Formula: C29 H24 N4 O6 S
• Calculated formula: C29 H24 N4 O6 S
• 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
• Journal volume: 26
• Journal issue: 24
• Pages of publication: 11899 - 11907
• a: 12.7872 ± 0.0006 Å
• b: 14.4008 ± 0.0007 Å
• c: 15.0129 ± 0.0007 Å
• α: 90°
• β: 111.431 ± 0.002°
• γ: 90°
• Cell volume: 2573.4 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0947
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No