Information card for entry 1555716

Structure parameters

• Formula: C19 H12 Br2 N4
• Calculated formula: C19 H12 Br2 N4
• SMILES: Brc1ccc([C@H]2N3[C@@]2(C(=C([C@@H]3c2ccc(Br)cc2)C#N)N)C#N)cc1.Brc1ccc([C@@H]2N3[C@]2(C(=C([C@H]3c2ccc(Br)cc2)C#N)N)C#N)cc1
• Title of publication: A Three-Component Reaction for the Synthesis of 1-Azabicyclo[3.1.0]hexane-3-enes.
• Authors of publication: Ghorbani, Mahdi; Mohammadi, Bagher; Saraii, Mahnaz; Masoumi, Bakhshali; Abbasian, Mojtaba; Ramazani, Ali; Slepokura, Katarzyna; Lis, Tadeusz
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4759 - 4761
• a: 11.851 ± 0.003 Å
• b: 12.377 ± 0.004 Å
• c: 11.931 ± 0.003 Å
• α: 90°
• β: 108.65 ± 0.03°
• γ: 90°
• Cell volume: 1658.1 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No