Information card for entry 1504334

Structure parameters

• Formula: C17 H26 N4 O3
• Calculated formula: C17 H26 N4 O3
• SMILES: CC(C)(C)NC(=O)C1(C)CC(C)(C)Nc2ccc(cc2N1)N(=O)=O
• Title of publication: Novel Multicomponent One-Pot Synthesis of Tetrahydro-1H-1,5-benzodiazepine-2-carboxamide Derivatives
• Authors of publication: Shaabani, Ahmad; Maleki, Ali; Mofakham, Hamid
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 595
• a: 10.2548 ± 0.0005 Å
• b: 17.3996 ± 0.0013 Å
• c: 21.2408 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3790 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No