Information card for entry 4024980

Structure parameters

• Formula: C26 H28 O4
• Calculated formula: C26 H28 O4
• SMILES: [C@H]1([C@@H](C#CCCCCC#C1)c1cc(c(cc1)OC)OC)c1cc(c(cc1)OC)OC
• Title of publication: Stereoselective Synthesis of meso-1,5-Cyclodecadiynes
• Authors of publication: Gagik G. Melikyan; Ryan Spencer; Edwin Abedi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8541 - 8546
• a: 13.9575 ± 0.0007 Å
• b: 10.1923 ± 0.0005 Å
• c: 30.3753 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4321.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No