Information card for entry 7116162

Structure parameters

• Formula: C23 H20 N2 O4 S2
• Calculated formula: C23 H20 N2 O4 S2
• SMILES: S(=O)(=O)(n1c2ccccc2c(c1)/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Intramolecular annulation of aromatic rings with N-sulfonyl 1,2,3-triazoles: divergent synthesis of 3-methylene-2,3-dihydrobenzofurans and 3-methylene-2,3-dihydroindoles
• Authors of publication: Xiang-Ying Tang; Yong-Sheng Zhang; Lv He; Yin Wei; Min Shi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 133
• a: 8.0251 ± 0.0006 Å
• b: 25.4919 ± 0.0018 Å
• c: 10.5814 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2164.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No