Information card for entry 4023413

Structure parameters

• Formula: C23 H31 N5 O
• Calculated formula: C23 H33 N5 O
• SMILES: C1CCCCC1NC(=O)[C@]12CCCC[C@H]1C1(CCCCC1)NC(=C(C#N)N2)C#N.C1CCCCC1NC(=O)[C@@]12CCCC[C@@H]1C1(CCCCC1)NC(=C(C#N)N2)C#N
• Title of publication: A Novel One-Pot Pseudo-Five-Component Synthesis of 4,5,6,7-Tetrahydro-1H-1,4-diazepine-5-carboxamide Derivatives
• Authors of publication: Ahmad Shaabani; Ali Maleki; Hamid Mofakham; Jafar Moghimi-Rad
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 3925 - 3927
• a: 10.3209 ± 0.0006 Å
• b: 17.6689 ± 0.0009 Å
• c: 12.0767 ± 0.0007 Å
• α: 90°
• β: 98.913 ± 0.005°
• γ: 90°
• Cell volume: 2175.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No