Information card for entry 7152708

Structure parameters

• Formula: C15 H12 N2 O3
• Calculated formula: C15 H12 N2 O3
• SMILES: c1ccc(cc1)[C@H]1C(=C(C)C(O1)(C#N)C#N)C(=O)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: 8.5077 ± 0.0004 Å
• b: 9.6154 ± 0.0005 Å
• c: 9.324 ± 0.0004 Å
• α: 90°
• β: 116.932 ± 0.007°
• γ: 90°
• Cell volume: 680.03 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No