Information card for entry 7159194

Structure parameters

• Formula: C19 H13 Br O3 S
• Calculated formula: C19 H13 Br O3 S
• SMILES: Brc1ccc(S[C@H]2[C@@]3(OC(=O)c4c3cccc4)C=CC(=O)C2)cc1
• Title of publication: Asymmetric synthesis of spirocyclic isobenzofuranones <i>via</i> a squaramide-catalysed sulfa-Michael desymmetrisation reaction.
• Authors of publication: Tamanna, ?; Sharma, Deepak; Chauhan, Pankaj
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2570 - 2574
• a: 7.6268 ± 0.0005 Å
• b: 9.3115 ± 0.0007 Å
• c: 24.2573 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0261
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No