Information card for entry 4516735

Structure parameters

• Formula: C21 H24 N2 O2 S
• Calculated formula: C21 H24 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@H](Cc2c3c(n(c2[C@H](c2ccccc2)C1)C)cccc3)C)C
• Title of publication: Reversal of Regioselectivity in Catalytic Arene-Ynamide Cyclization: Direct Synthesis of Valuable Azepino[4,5-b]indoles and β-Carbolines and DFT Calculations
• Authors of publication: Li, Long; Chen, Xiu-Mei; Wang, Ze-Shu; Zhou, Bo; Liu, Xin; Lu, Xin; Ye, Long-Wu
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 4004
• a: 9.6188 ± 0.0003 Å
• b: 16.8151 ± 0.0005 Å
• c: 11.4121 ± 0.0003 Å
• α: 90°
• β: 92.913 ± 0.003°
• γ: 90°
• Cell volume: 1843.42 ± 0.09 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No