Information card for entry 7155435

Structure parameters

• Formula: C26 H32 O5
• Calculated formula: C26 H32 O5
• SMILES: c12C(=O)[C@@H]3[C@]([C@H]4C(=C[C@@H]3CCCO[C@H]3CCCCO3)CCCO4)(C)C(=O)c2cccc1.c12C(=O)[C@H]3[C@@]([C@@H]4C(=C[C@H]3CCCO[C@@H]3CCCCO3)CCCO4)(C)C(=O)c2cccc1
• Title of publication: Diels-Alder trapping of in situ generated dienes from 3,4-dihydro-2H-pyran with p-quinone catalysed by p-toluenesulfonic acid.
• Authors of publication: Mohan Raj, Radhakrishnan; Balasubramanian, Kalpattu K.; Easwaramoorthy, Deivanayagam
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1115 - 1121
• a: 8.7034 ± 0.0004 Å
• b: 9.1817 ± 0.0004 Å
• c: 16.3996 ± 0.0009 Å
• α: 92.963 ± 0.003°
• β: 104.082 ± 0.003°
• γ: 117.611 ± 0.002°
• Cell volume: 1105.57 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0778
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No