Information card for entry 1515388

Structure parameters

• Formula: C39.93 H52.38 O6.19
• Calculated formula: C36.4636 H46.659 O5.7318
• SMILES: c12c(c(c(c3c1CC(C3)(COC)COC)CC)CC)c1ccc(COCCOCCOCCOCc3ccc2cc3)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: 9.6066 ± 0.001 Å
• b: 11.7824 ± 0.0013 Å
• c: 15.8331 ± 0.0017 Å
• α: 90.523 ± 0.006°
• β: 95.662 ± 0.006°
• γ: 100.184 ± 0.006°
• Cell volume: 1754.6 ± 0.3 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: 0.1153
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.1402
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No