Information card for entry 7152709

Structure parameters

• Formula: C15 H11 Cl N2 O3
• Calculated formula: C15 H11 Cl N2 O3
• SMILES: c1(ccc(cc1)C1C(=C(C)C(C#N)(C#N)O1)C(=O)OC)Cl
• 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: 6.545 Å
• b: 10.072 Å
• c: 11.676 Å
• α: 107.83°
• β: 101.23°
• γ: 92.8°
• Cell volume: 713.831 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No