Information card for entry 7155433

Structure parameters

• Formula: C16 H20 Cl2 O4
• Calculated formula: C16 H20 Cl2 O4
• SMILES: [C@@H]1(CCCCO1)Oc1c(cc(c(c1)Cl)O[C@@H]1CCCCO1)Cl
• 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: 5.945 ± 0.005 Å
• b: 18.659 ± 0.005 Å
• c: 7.352 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.111 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 794.3 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No