Information card for entry 1515389

Structure parameters

• Formula: C31 H38 O6
• Calculated formula: C31 H38 O6
• SMILES: C1(COC)(COC)CC#Cc2ccc(cc2)COCCOCCOCCOCc2ccc(cc2)C#CC1
• Title of publication: A Strain Induced Change of Mechanism from a [2 + 2 + 2] to a [2 + 1 + 2 + 1] Cycloaddition Reaction.
• Authors of publication: Tran-Van, Anne-Florence; Götz, Silas; Neuburger, Markus; Wegner, Hermann A.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 9
• Pages of publication: 2410 - 2413
• a: 8.4549 ± 0.0004 Å
• b: 10.6064 ± 0.0004 Å
• c: 17.4616 ± 0.0007 Å
• α: 72.98 ± 0.002°
• β: 76.359 ± 0.002°
• γ: 67.627 ± 0.002°
• Cell volume: 1370.82 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.0411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No