Information card for entry 4034391

Structure parameters

• Formula: C27 H25 N3 O2 S
• Calculated formula: C27 H25 N3 O2 S
• SMILES: S(=O)(=O)(N1c2n(c3c(c2c2n(c4c(c2CC1)cccc4)C)cccc3)C)c1ccc(cc1)C
• Title of publication: General Approach To Construct Azepino[2,3-<i>b</i>:4,5-<i>b</i>']diindoles, Azocino[2,3-<i>b</i>:4,5-<i>b</i>']diindoles, and Azonino[2,3-<i>b</i>:4,5-<i>b</i>']diindoles via Rh(II)-Catalyzed Reactions of 3-Diazoindolin-2-imines with 3-(Bromoalkyl)indoles.
• Authors of publication: Sheng, Guorong; Li, Zhenmin; Mao, Jianming; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9561 - 9569
• a: 10.2015 ± 0.0009 Å
• b: 10.5115 ± 0.001 Å
• c: 12.4818 ± 0.0014 Å
• α: 66.676 ± 0.01°
• β: 66.523 ± 0.01°
• γ: 89.163 ± 0.007°
• Cell volume: 1110.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No