Information card for entry 7243231

Structure parameters

• Formula: C18 H27 Cl2 N3
• Calculated formula: C18 H27 Cl2 N3
• SMILES: c12cc(c(cc1N=C(C(C)(C)N2)NC(C)(C)CC(C)(C)C)Cl)Cl
• Title of publication: Catalyst-free synthesis of novel 1,5-benzodiazepines and 3,4-dihydroquinoxalines using isocyanide-based one-pot, three- and four-component reactions
• Authors of publication: Mohlala, Reagan L.; Coyanis, E. Mabel; Fernandes, Manuel A.; Bode, Moira L.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 24466 - 24473
• a: 8.1778 ± 0.0002 Å
• b: 10.86 ± 0.0003 Å
• c: 21.2146 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1884.09 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No