Information card for entry 7128738

Structure parameters

• Formula: C29 H33 N3 O2 S
• Calculated formula: C29 H33 N3 O2 S
• SMILES: S(C#Cc1n2C(=O)NC3(c4c2c(ccc4)c1)C(=O)N(c1c3cccc1)C)(C(C)C)(C(C)C)C(C)C
• Title of publication: Construction of 2-alkynyl aza-spiro[4,5]indole scaffolds via sequential C-H activations for modular click chemistry libraries.
• Authors of publication: Zhang, Jun; Wang, Mengmeng; Wang, Huiying; Xu, Hui; Chen, Junjie; Guo, Ziqiong; Ma, Biao; Ban, Shu-Rong; Dai, Hui-Xiong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 69
• Pages of publication: 8656 - 8659
• a: 7.7589 ± 0.0012 Å
• b: 9.054 ± 0.002 Å
• c: 37.137 ± 0.007 Å
• α: 90°
• β: 94.835 ± 0.006°
• γ: 90°
• Cell volume: 2599.6 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 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: 0.1223
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2583
• Weighted residual factors for all reflections included in the refinement: 0.2882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No