Information card for entry 4034941

Structure parameters

• Formula: C19 H18 O3 S
• Calculated formula: C19 H18 O3 S
• SMILES: [C@H]12[C@H]([C@H](C3=C4[C@@H](CCC[C@@H]14)SC3)c1ccccc1)C(=O)OC2=O.[C@@H]12[C@@H]([C@@H](C3=C4[C@H](CCC[C@H]14)SC3)c1ccccc1)C(=O)OC2=O
• 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: 17.94 ± 0.0006 Å
• b: 17.94 ± 0.0006 Å
• c: 8.4256 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2348.42 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No