Information card for entry 7052568

Structure parameters

• Formula: C16 H14 N2 O2
• Calculated formula: C16 H14 N2 O2
• SMILES: C(=O)(C1=CCC(C(C#N)(C1)C#N)c1ccccc1)OC
• Title of publication: Amphiphilic allylation of activated alkenes by allyl acetates and allylstannanes catalyzed by palladium nanoparticles: an easy access to stereodefined substituted cyclohexene derivatives
• Authors of publication: Adak, Laksmikanta; Bhadra, Sukalyan; Chattopadhyay, Kalicharan; Ranu, Brindaban C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 2
• Pages of publication: 430
• a: 11.2763 ± 0.0014 Å
• b: 7.4688 ± 0.0009 Å
• c: 17.26 ± 0.002 Å
• α: 90°
• β: 103.039 ± 0.003°
• γ: 90°
• Cell volume: 1416.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No