Information card for entry 7152705

Structure parameters

• Formula: C19 H14 N2 O2
• Calculated formula: C19 H14 N2 O2
• SMILES: C1(C#N)(C#N)OC(C=C1c1ccccc1)c1ccc(cc1)OC
• Title of publication: Experimental and theoretical study of the [3 + 2] cycloaddition of carbonyl ylides with alkynes.
• Authors of publication: Bentabed-Ababsa, Ghenia; Hamza-Reguig, Samira; Derdour, Aïcha; Domingo, Luis R.; Sáez, José A; Roisnel, Thierry; Dorcet, Vincent; Nassar, Ekhlass; Mongin, Florence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 42
• Pages of publication: 8434 - 8444
• a: 7.446 ± 0.004 Å
• b: 7.67 ± 0.003 Å
• c: 16.378 ± 0.01 Å
• α: 96.97 ± 0.04°
• β: 102.06 ± 0.02°
• γ: 118.99 ± 0.02°
• Cell volume: 772.5 ± 0.7 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: 0.102
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2758
• Weighted residual factors for all reflections included in the refinement: 0.292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No