Information card for entry 7116161

Structure parameters

• Formula: C21 H19 N O4 S
• Calculated formula: C21 H19 N O4 S
• SMILES: S(=O)(=O)(Nc1oc2c(c1C)cc(OC)c1c2cccc1)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: 8.1851 ± 0.0009 Å
• b: 11.3028 ± 0.0013 Å
• c: 11.9273 ± 0.0014 Å
• α: 79.944 ± 0.003°
• β: 72.676 ± 0.002°
• γ: 78.178 ± 0.002°
• Cell volume: 1023.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0795
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No