Information card for entry 4036396

Structure parameters

• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: c1ccccc1C#C/C=C/C(=C/1CCCC1=O)/O
• Title of publication: Stereoselective, Cascade Synthesis of trans-Enynones through Coupling-Isomerization Reaction.
• Authors of publication: Chinta, Bhavani Shankar; Baire, Beeraiah
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 20
• Pages of publication: 10208 - 10217
• a: 11.97 ± 0.0009 Å
• b: 7.4348 ± 0.0007 Å
• c: 29.213 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2599.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No