Information card for entry 1558990

Structure parameters

• Chemical name: (rac)-1-methyl-5-phenyl-2-(p-tolylsulfinyl)isoindoline
• Formula: C22 H21 N O2 S
• Calculated formula: C22 H21 N O2 S
• Title of publication: Rhodium-Catalyzed Tetradehydro-Diels‒Alder Reactions of Enediynes via a Rhodium-stabilized Cyclic Allene
• Authors of publication: Thadkapally, Srinivas; Farshadfar, Kaveh; Drew, Melanie; Richardson, Christopher; Ariafard, Alireza; Pyne, Stephen G.; Hyland, Christopher James Timothy
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.9149 ± 0.0002 Å
• b: 7.8607 ± 0.0002 Å
• c: 34.1007 ± 0.0012 Å
• α: 90°
• β: 95.247 ± 0.003°
• γ: 90°
• Cell volume: 1845.81 ± 0.1 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0572
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No