Information card for entry 7128943

Structure parameters

• Formula: C31 H24 N4 O2
• Calculated formula: C31 H24 N4 O2
• SMILES: O=C1Nc2ccccc2[C@]21C(=C(Oc1c2ccc(N(Cc2ccccc2)Cc2ccccc2)c1)N)C#N
• Title of publication: Dinuclear zinc-catalyzed asymmetric Friedel-Crafts alkylation/cyclization of 3-aminophenols with α,α-dicyanoolefins.
• Authors of publication: Yan, Hang; Jia, Shi-Kun; Geng, Yu-Huan; Han, Jiao-Jiao; Hua, Yuan-Zhao; Wang, Min-Can
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 77
• Pages of publication: 9854 - 9857
• a: 9.4348 ± 0.0004 Å
• b: 10.8834 ± 0.0005 Å
• c: 24.5503 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2520.89 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No