Information card for entry 7115168

Structure parameters

• Formula: C25 H30 N2 O3
• Calculated formula: C25 H30 N2 O3
• SMILES: O=C(/C(=C1/N(CC(N1)c1ccccc1)Cc1ccccc1)C(=O)OC)CCCCC
• Title of publication: Synthesis of ene-1,1-diamines and pyrrolo[1,2-a]imidazolediones by 4,5-dihydroimidazole N-oxide cycloaddition and isoxazoline ring opening
• Authors of publication: Jones, Raymond C. F.; Martin, Jason N.; Smith, Paul; Gelbrich, Tomas; Light, Mark E.; Hursthouse, Michael B.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1949
• a: 26.9087 ± 0.001 Å
• b: 6.8778 ± 0.0004 Å
• c: 24.978 ± 0.001 Å
• α: 90°
• β: 106.211 ± 0.003°
• γ: 90°
• Cell volume: 4438.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1882
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No