Information card for entry 1503046

Structure parameters

• Formula: C28 H38 N O P
• Calculated formula: C28 H38 N O P
• SMILES: C([O-])(c1ccccc1)=C(C#N)C(c1ccccc1)[P+](CCCC)(CCCC)CCCC
• Title of publication: Preparation of tetrasubstituted furans via intramolecular Wittig reactions with phosphorus ylides as intermediates.
• Authors of publication: Kao, Tzu-Ting; Syu, Siang-en; Jhang, Yi-Wun; Lin, Wenwei
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 13
• Pages of publication: 3066 - 3069
• a: 13.0677 ± 0.0003 Å
• b: 13.0609 ± 0.0003 Å
• c: 15.1264 ± 0.0005 Å
• α: 90°
• β: 100.924 ± 0.001°
• γ: 90°
• Cell volume: 2534.93 ± 0.12 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1147
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No