Information card for entry 1502635

Structure parameters

• Formula: C18 H25 N3 O2
• Calculated formula: C18 H25 N3 O2
• SMILES: O=C1Nc2ccc(cc2NC(C1)(C)C(=O)NC1CCCCC1)C
• Title of publication: Novel Syntheses of Tetrahydrobenzodiazepines and Dihydropyrazines via Isocyanide-Based Multicomponent Reactions of Diamines
• Authors of publication: Shaabani, Ahmad; Maleki, Ali; Hajishaabanha, Fatemeh; Mofakham, Hamid; Seyyedhamzeh, Mozhdeh; Mahyari, Mojtaba; Ng, Seik Weng
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 186
• a: 5.7118 ± 0.0002 Å
• b: 25.8049 ± 0.001 Å
• c: 11.8905 ± 0.0006 Å
• α: 90°
• β: 94.801 ± 0.003°
• γ: 90°
• Cell volume: 1746.42 ± 0.13 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1449
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No