Information card for entry 7249550

Structure parameters

• Formula: C35 H29 Br N4 O3 S
• Calculated formula: C35 H29 Br N4 O3 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: 11.497 ± 0.0008 Å
• b: 12.2004 ± 0.0008 Å
• c: 12.3148 ± 0.0008 Å
• α: 78.604 ± 0.002°
• β: 66.263 ± 0.002°
• γ: 73.732 ± 0.002°
• Cell volume: 1510.84 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No