Information card for entry 7154353

Structure parameters

• Chemical name: (1S,3R,4R,4'S,5'S)-tert-butyl 4',5'-diphenyl-3-(phenylsulfonyl)-3,4-dihydro-1H-spiro[1,4-epiminonaphthalene-2,2'-[1,3]dioxolane]-9-carboxylate
• Formula: C35 H33 N O6 S
• Calculated formula: C35 H33 N O6 S
• SMILES: S(=O)(=O)([C@H]1C2(O[C@H]([C@@H](O2)c2ccccc2)c2ccccc2)[C@H]2N([C@@H]1c1c2cccc1)C(=O)OC(C)(C)C)c1ccccc1
• Title of publication: Efficient access to enantiopure 1,3-disubstituted isoindolines from selective catalytic fragmentation of an original desymmetrized rigid overbred template.
• Authors of publication: Pandey, Ganesh; Varkhedkar, Rajesh; Tiwari, Divya
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4438 - 4448
• a: 10.5513 ± 0.0006 Å
• b: 13.4479 ± 0.0007 Å
• c: 21.737 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3084.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No