Information card for entry 1545780

Structure parameters

• Formula: C25 H21 Br N2 O3 S
• Calculated formula: C25 H21 Br N2 O3 S
• SMILES: Brc1cc2c(n(C)c3N(S(=O)(=O)c4ccc(cc4)C)C(=O)CC(c23)c2ccccc2)cc1
• Title of publication: Synthesis of Dihydropyridinone-Fused Indoles and α-Carbolines via N-Heterocyclic Carbene-Catalyzed [3 + 3] Annulation of Indolin-2-imines and Bromoenals.
• Authors of publication: Yi, Liang; Zhang, Yuyang; Zhang, Zhao-Fei; Sun, Dequn; Ye, Song
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 2286 - 2289
• a: 8.729 ± 0.004 Å
• b: 9.996 ± 0.004 Å
• c: 25.71 ± 0.011 Å
• α: 90°
• β: 98.72 ± 0.007°
• γ: 90°
• Cell volume: 2217.4 ± 1.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.1414
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.327
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No