Information card for entry 7229286

Structure parameters

• Formula: C25 H18 O
• Calculated formula: C25 H18 O
• SMILES: C(=O)/C=C(/C(=C/c1ccccc1)C#Cc1ccccc1)c1ccccc1
• Title of publication: Synthesis of functionalized unsymmetrical 1,3-butadiene-3-yne derivatives from β-halo styrene derivatives and their application in the synthesis of trisubstituted pyridines
• Authors of publication: Bandi, Vijayalakshmi; Kavala, Veerababurao; Hsu, Che-Hao; Konala, Ashok; Villuri, Bharath Kumar; Kotipalli, Trimurtulu; Kuo, Chun-Wei; Yao, Ching-Fa
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 74
• Pages of publication: 46704
• a: 10.3643 ± 0.0011 Å
• b: 12.1725 ± 0.0013 Å
• c: 14.7261 ± 0.0016 Å
• α: 90°
• β: 97.592 ± 0.004°
• γ: 90°
• Cell volume: 1841.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No