Information card for entry 1519923

Structure parameters

• Formula: C21 H34 O3
• Calculated formula: C21 H34 O3
• SMILES: O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](O)(C#C)CC[C@@]4([C@H]3CC[C@]12C)C.O
• Title of publication: Fluoride-assisted activation of calcium carbide: a simple method for the ethynylation of aldehydes and ketones.
• Authors of publication: Hosseini, Abolfazl; Seidel, Daniel; Miska, Andreas; Schreiner, Peter R.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2808 - 2811
• a: 6.1791 ± 0.0002 Å
• b: 23.0423 ± 0.0006 Å
• c: 6.9392 ± 0.0002 Å
• α: 90°
• β: 110.037 ± 0.001°
• γ: 90°
• Cell volume: 928.21 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No