Information card for entry 7104320

Structure parameters

• Formula: C38 H31 F3 N2 O5 S
• Calculated formula: C38 H31 F3 N2 O5 S
• SMILES: C(c1ccccc1)(c1ccccc1)(c1ccccc1)O[C@H]1C=C[C@@]2(CN(C(=O)C32C=CN(C=C3)S(=O)(=O)C(F)(F)F)Cc2ccccc2)O1.C(c1ccccc1)(c1ccccc1)(c1ccccc1)O[C@@H]1C=C[C@]2(CN(C(=O)C32C=CN(C=C3)S(=O)(=O)C(F)(F)F)Cc2ccccc2)O1
• Title of publication: Doubly dearomatising intramolecular coupling of a nucleophilic and an electrophilic heterocycle.
• Authors of publication: Brice, Heloise; Clayden, Jonathan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 15
• Pages of publication: 1964 - 1966
• a: 11.4401 ± 0.0018 Å
• b: 11.6862 ± 0.0019 Å
• c: 13.896 ± 0.002 Å
• α: 71.474 ± 0.004°
• β: 67.306 ± 0.004°
• γ: 71.622 ± 0.003°
• Cell volume: 1585.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1527
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No