Information card for entry 7228851

Structure parameters

• Formula: C28 H18 Cl N3 O2
• Calculated formula: C28 H18 Cl N3 O2
• SMILES: Clc1ccc(c2c(c(c(c(N)c2C#N)C#N)C(=O)c2ccccc2)c2ccc(OC)cc2)cc1
• Title of publication: DBU-mediated [4 + 2] annulations of donor‒acceptor cyclopropanes with 3-aryl-2-cyanoacrylates for the synthesis of fully substituted anilines
• Authors of publication: Liu, Jiaming; Qian, Siran; Su, Zhenjie; Wang, Cunde
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 61
• Pages of publication: 38342
• a: 11.579 ± 0.003 Å
• b: 12.312 ± 0.003 Å
• c: 17.454 ± 0.004 Å
• α: 90°
• β: 107.948 ± 0.01°
• γ: 90°
• Cell volume: 2367.2 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0785
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No