Information card for entry 4021952

Structure parameters

• Common name: allenyl triethylamine salt
• Formula: C27 H36 Cl N O3
• Calculated formula: C27 H36 Cl N O3
• SMILES: [Cl-].O.O.O.[N+](C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1)(CC)(CC)CC
• Title of publication: Conversion of Propargyl Alcohols to Chloroallenes and Arylalkynes Using the TiCl~4~/R~3~N Reagent System
• Authors of publication: Galla V. Karunakar; Mariappan Periasamy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 7463 - 7466
• a: 16.2829 ± 0.0009 Å
• b: 9.8672 ± 0.0005 Å
• c: 17.0435 ± 0.0009 Å
• α: 90°
• β: 107.847 ± 0.001°
• γ: 90°
• Cell volume: 2606.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1143
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.261
• Weighted residual factors for all reflections included in the refinement: 0.2959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No