Information card for entry 1504590

Structure parameters

• Formula: C14 H16 O2
• Calculated formula: C14 H16 O2
• SMILES: O1CCC#CCCOCc2cc(C1)ccc2
• Title of publication: Preparation of cyclophanes by room-temperature ring-closing alkyne metathesis with imidazolin-2-iminato tungsten alkylidyne complexes.
• Authors of publication: Beer, Stephan; Brandhorst, Kai; Grunenberg, Jörg; Hrib, Cristian G.; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 981 - 984
• a: 8.292 ± 0.004 Å
• b: 16.943 ± 0.009 Å
• c: 8.169 ± 0.004 Å
• α: 90°
• β: 93.057 ± 0.014°
• γ: 90°
• Cell volume: 1146 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1606
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No