Information card for entry 4021854

Structure parameters

• Formula: C23 H26 O2
• Calculated formula: C23 H26 O2
• SMILES: c1cc2OCCCOc3c(C#Cc2cc1C(C)C)cc(cc3)C(C)C
• Title of publication: A Practical Synthesis of Bridged Diarylacetylenes
• Authors of publication: Ruchi Shukla; Daniel M. Brody; Sergey V. Lindeman; Rajendra Rathore
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6124 - 6129
• a: 11.2907 ± 0.0006 Å
• b: 11.2907 ± 0.0006 Å
• c: 79.253 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8749.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No