Information card for entry 1502634

Structure parameters

• Formula: C22 H35 N3 O2.5 S0.5
• Calculated formula: C22 H35 N3 O2.5 S0.5
• SMILES: S(=O)(C)C.O=C1Nc2cc(c(cc2NC(C1)(C)C(=O)NC(C)(C)CC(C)(C)C)C)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: 27.1869 ± 0.0006 Å
• b: 10.2149 ± 0.0002 Å
• c: 34.7688 ± 0.0009 Å
• α: 90°
• β: 106.095 ± 0.001°
• γ: 90°
• Cell volume: 9277.2 ± 0.4 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1044
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No