Information card for entry 7228850

Structure parameters

• Formula: C29 H20 Br N3 O
• Calculated formula: C29 H20 Br N3 O
• SMILES: Brc1ccc(C(=O)c2c(c3cc(ccc3)C)c(c3cc(ccc3)C)c(c(N)c2C#N)C#N)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: 8.6727 ± 0.0005 Å
• b: 21.9456 ± 0.0014 Å
• c: 12.5567 ± 0.0007 Å
• α: 90°
• β: 94.984 ± 0.002°
• γ: 90°
• Cell volume: 2380.9 ± 0.2 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: 0.0838
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No