Information card for entry 1567632

Structure parameters

• Formula: C25 H30 N2 O2
• Calculated formula: C25 H30 N2 O2
• SMILES: O=C(N(CCCC)CCCC)[C@@H]1c2ccccc2N2[C@]1(C)c1ccccc1C2=O.O=C(N(CCCC)CCCC)[C@H]1c2ccccc2N2[C@@]1(C)c1ccccc1C2=O
• Title of publication: Palladium-catalyzed intramolecular Heck dearomative <i>gem</i>-difluorovinylation of indoles.
• Authors of publication: Wang, Gang; Li, Wenqi; Liu, Tianxiang; Zhang, Yonghong; Wang, Bin; Xue, Fei; Jin, Weiwei; Ma, Caiyan; Xia, Yu; Liu, Chenjiang
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 11594 - 11599
• a: 20.192 ± 0.0008 Å
• b: 20.192 ± 0.0008 Å
• c: 11.043 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4502.4 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.1518
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No