Information card for entry 2205380

Structure parameters

• Chemical name: 2,2-Dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
• Formula: C18 H17 N3 O2
• Calculated formula: C18 H17 N3 O2
• SMILES: N12[C@@H](C(=NC1(C)C)c1ccccc1)[C@@H]2c1ccc(N(=O)=O)cc1.N12[C@H](C(=NC1(C)C)c1ccccc1)[C@H]2c1ccc(N(=O)=O)cc1
• Title of publication: 2,2-Dimethyl-6-(4-nitrophenyl)-4-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
• Authors of publication: Dyakonenko, Viktoria V.; Shishkin, Oleg V.; Zbruev, Alexandr V.; Desenko, Sergey M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o667 - o668
• a: 9.535 ± 0.003 Å
• b: 9.539 ± 0.003 Å
• c: 10.093 ± 0.003 Å
• α: 103.89 ± 0.02°
• β: 92.05 ± 0.03°
• γ: 113.5 ± 0.02°
• Cell volume: 808.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes