Information card for entry 7152527

Structure parameters

• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: O=C1N(C(=N\c2ccccc2)\N(c2ccccc2)C1=O)C1CCCCC1
• 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: 11.086 ± 0.002 Å
• b: 12.727 ± 0.003 Å
• c: 13.649 ± 0.003 Å
• α: 73.23 ± 0.03°
• β: 84.08 ± 0.03°
• γ: 83.37 ± 0.03°
• Cell volume: 1826.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No