Information card for entry 7130442

Structure parameters

• Formula: C20 H19 N
• Calculated formula: C20 H19 N
• SMILES: N12c3ccccc3[C@]3(C(=C([C@@H]13)CCC2)c1ccccc1)C.N12c3ccccc3[C@@]3(C(=C([C@H]13)CCC2)c1ccccc1)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: 8.7153 ± 0.0001 Å
• b: 9.2902 ± 0.0002 Å
• c: 9.5098 ± 0.0001 Å
• α: 107.989 ± 0.002°
• β: 94.973 ± 0.001°
• γ: 92.73 ± 0.002°
• Cell volume: 727.33 ± 0.02 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No