Information card for entry 4513961

Structure parameters

• Formula: C17 H18 N2 O4 S
• Calculated formula: C17 H18 N2 O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@H]2[C@H]1O[C@H](C2)c1ccc(OC)nc1)C.S(=O)(=O)(N1c2ccccc2[C@H]2[C@@H]1O[C@@H](C2)c1ccc(OC)nc1)C
• Title of publication: Direct Access to Furoindolines by Palladium-Catalyzed Intermolecular Carboamination
• Authors of publication: Bizet, Vincent; Borrajo-Calleja, Gustavo M.; Besnard, Céline; Mazet, Clément
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 7183
• a: 11.81121 ± 0.0001 Å
• b: 8.41417 ± 0.00006 Å
• c: 16.5698 ± 0.00018 Å
• α: 90°
• β: 90.8215 ± 0.0008°
• γ: 90°
• Cell volume: 1646.56 ± 0.03 ų
• Cell temperature: 180 ± 3 K
• Ambient diffraction temperature: 180 ± 3 K
• Number of distinct elements: 5
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No