Information card for entry 7152021

Structure parameters

• Formula: C12 H15 Br N2 O3
• Calculated formula: C12 H15 Br N2 O3
• SMILES: BrC1=C[C@H]([C@@H]2[C@H]([C@H]1NC(=O)C)C(=O)N(C2=O)C)C.BrC1=C[C@@H]([C@H]2[C@@H]([C@@H]1NC(=O)C)C(=O)N(C2=O)C)C
• Title of publication: Practical three-component synthesis of crowded arenes with donor-acceptor substitution.
• Authors of publication: Fichtler, Robert; Neudörfl, Jörg-M; Jacobi von Wangelin, Axel
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 7224 - 7236
• a: 10.8021 ± 0.0012 Å
• b: 10.5357 ± 0.0007 Å
• c: 13.5435 ± 0.0012 Å
• α: 90°
• β: 124.2 ± 0.006°
• γ: 90°
• Cell volume: 1274.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0608
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No