Information card for entry 7152704

Structure parameters

• Formula: C18 H11 Cl N2 O
• Calculated formula: C18 H11 Cl N2 O
• SMILES: Clc1ccc(cc1)C1C=C(C(O1)(C#N)C#N)c1ccccc1
• 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: 11.0917 ± 0.0005 Å
• b: 17.5158 ± 0.0006 Å
• c: 16.208 ± 0.0006 Å
• α: 90°
• β: 109.615 ± 0.002°
• γ: 90°
• Cell volume: 2966.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No