Information card for entry 1557696

Structure parameters

• Formula: C25 H26 N2 O
• Calculated formula: C25 H26 N2 O
• SMILES: O1CCN([C@@H]([C@@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)C1)C.O1CCN([C@H]([C@H](N=C(c2ccccc2)c2ccccc2)c2ccccc2)C1)C
• Title of publication: Transition-metal-free C(sp3)–H/C(sp3)–H dehydrogenative coupling of saturated heterocycles with N-benzyl imines
• Authors of publication: Liu, Zhengfen; Li, Minyan; Deng, Guogang; Wei, Wanshi; Feng, Ping; Zi, Quanxing; Li, Tiantian; Zhang, Hongbin; Yang, Xiaodong; Walsh, Patrick J.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 29
• Pages of publication: 7619 - 7625
• a: 10.9067 ± 0.0003 Å
• b: 9.988 ± 0.0003 Å
• c: 18.4338 ± 0.0005 Å
• α: 90°
• β: 94.55 ± 0.001°
• γ: 90°
• Cell volume: 2001.78 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.397
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No