Information card for entry 7152528

Structure parameters

• Formula: C15 H18 Br N3 O2
• Calculated formula: C15 H18 Br N3 O2
• SMILES: Brc1ccc(cc1)N1C(=N\C(C)C)/N(C(=O)C1=O)C(C)C
• Title of publication: Metal-free synthesis of cyclic di-oxoguanidines via one-pot sequential transformation of amines, carbodiimides and acyl dichlorides.
• Authors of publication: Zhao, Fei; Wang, Yang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 31
• Pages of publication: 6266 - 6270
• a: 8.8707 ± 0.0018 Å
• b: 10.082 ± 0.002 Å
• c: 18.499 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No