Information card for entry 7115167

Structure parameters

• Formula: C26 H31 N2 O3
• Calculated formula: C26 H31 N2 O3
• SMILES: O=C(OC)C(=C1NC(c2ccccc2)CN1Cc1ccccc1)C(=O)CCCCCC
• 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: 9.4057 ± 0.0006 Å
• b: 13.8445 ± 0.0011 Å
• c: 18.9676 ± 0.0014 Å
• α: 92.243 ± 0.004°
• β: 99.513 ± 0.004°
• γ: 103.536 ± 0.004°
• Cell volume: 2360.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No