Information card for entry 4024750

Structure parameters

• Formula: C21 H18 F N O
• Calculated formula: C21 H18 F N O
• SMILES: c1(ccc(cc1)C(=C/CCOCC)/C#Cc1ccc(C#N)cc1)F
• Title of publication: Highly Efficient Synthesis of Tri- and Tetrasubstituted Conjugated Enynes from Brønsted Acid Catalyzed Alkoxylation of 1-Cyclopropylprop-2-yn-1-ols with Alcohols
• Authors of publication: Srinivasa Reddy Mothe; Philip Wai Hong Chan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 5887 - 5893
• a: 7.9934 ± 0.0004 Å
• b: 24.0601 ± 0.0012 Å
• c: 9.2979 ± 0.0004 Å
• α: 90°
• β: 104.041 ± 0.003°
• γ: 90°
• Cell volume: 1734.76 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No