Information card for entry 4034942

Structure parameters

• Formula: C20 H20 O3 S
• Calculated formula: C20 H20 O3 S
• SMILES: C1(=O)[C@H]2[C@@H](C(=O)O1)[C@H](C1=C3[C@H]2CCC[C@H]3SCC1)c1ccccc1.C1(=O)[C@@H]2[C@H](C(=O)O1)[C@@H](C1=C3[C@@H]2CCC[C@@H]3SCC1)c1ccccc1
• Title of publication: Synthesis of Sulfur-Containing Exo-Bicyclic Dienes and Their Diels-Alder Reactions To Access Thiacycle-Fused Polycyclic Systems.
• Authors of publication: Castanheiro, Thomas; Schoenfelder, Angèle; Donnard, Morgan; Chataigner, Isabelle; Gulea, Mihaela
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4505 - 4515
• a: 11.2915 ± 0.0005 Å
• b: 7.6426 ± 0.0002 Å
• c: 37.0847 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3200.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2057
• Residual factor for significantly intense reflections: 0.1116
• Weighted residual factors for significantly intense reflections: 0.1908
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No