Information card for entry 7155432

Structure parameters

• Formula: C16 H16 Cl2 O4
• Calculated formula: C16 H16 Cl2 O4
• SMILES: [C@@]123C=C(C(=O)[C@H]4[C@H](C=C[C@H]([C@@]14Cl)[C@H]1[C@@H](O2)OCCC1)CO3)Cl.[C@]123C=C(C(=O)[C@@H]4[C@@H](C=C[C@@H]([C@]14Cl)[C@@H]1[C@H](O2)OCCC1)CO3)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: 6.8501 ± 0.0005 Å
• b: 22.11 ± 0.0015 Å
• c: 9.826 ± 0.0007 Å
• α: 90°
• β: 99.315 ± 0.002°
• γ: 90°
• Cell volume: 1468.58 ± 0.18 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: 0.0399
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No