Information card for entry 7130443

Structure parameters

• Formula: C26 H26 N2 O2 S
• Calculated formula: C26 H26 N2 O2 S
• SMILES: S(=O)(=O)(NCC[C@@]12C=C(c3ccccc3C)[C@@H]1Nc1c2cccc1)c1ccc(cc1)C.S(=O)(=O)(NCC[C@]12C=C(c3ccccc3C)[C@H]1Nc1c2cccc1)c1ccc(cc1)C
• Title of publication: Acid-promoted intra- and intermolecular [2+2] cycloaddition of indoles to aryl alkynes to access cyclobutene-fused indolines
• Authors of publication: Wang, Qing; Wang, Sen-Lin; Fan, Jin-Bao; Zeng, Guang-Yao; Zhou, Ying-Jun; Deng, Xu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.5535 ± 0.0001 Å
• b: 11.4171 ± 0.0001 Å
• c: 18.3424 ± 0.0002 Å
• α: 90°
• β: 92.764 ± 0.001°
• γ: 90°
• Cell volume: 2207.51 ± 0.04 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0345
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No