Information card for entry 1542683

Structure parameters

• Formula: C36 H36 Br N2 O4.5 S
• Calculated formula: C36 H36 Br N2 O4.5 S
• SMILES: Brc1ccc([C@@H]2c3c(O[C@@H]([C@H]2c2ccccc2)CCOS(=O)(=O)c2ccc(cc2)C)n(nc3C)c2ccccc2)cc1.O(CC)CC
• Title of publication: H-Bond-Directing Organocatalyst for Enantioselective [4 + 2] Cycloadditions via Dienamine Catalysis.
• Authors of publication: Wang, Shoulei; Rodriguez-Escrich, Carles; Pericàs, Miquel A
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 3
• Pages of publication: 556 - 559
• a: 27.2716 ± 0.0008 Å
• b: 10.7113 ± 0.0003 Å
• c: 11.2422 ± 0.0003 Å
• α: 90°
• β: 90.5644 ± 0.0009°
• γ: 90°
• Cell volume: 3283.85 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No