Information card for entry 4032679

Structure parameters

• Formula: C15 H16 Cl3 N O7 S
• Calculated formula: C15 H16 Cl3 N O7 S
• SMILES: Clc1cc2[C@H]3N(S(=O)(=O)O[C@H]3C(=O)OC)[C@H](c2cc1)CC(=O)OC.ClCCl
• Title of publication: Stereoselective Synthesis of Functionalized 1,3-Disubstituted Isoindolines via Rh(III)-Catalyzed Tandem Oxidative Olefination-Cyclization of 4-Aryl-cyclic Sulfamidate-5-Carboxylates.
• Authors of publication: Achary, Raghavendra; Jung, In-A; Son, Se-Mi; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7223 - 7233
• a: 9.6557 ± 0.0003 Å
• b: 7.6318 ± 0.0003 Å
• c: 12.9108 ± 0.0004 Å
• α: 90°
• β: 95.301 ± 0.002°
• γ: 90°
• Cell volume: 947.33 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No