Information card for entry 1504195

Structure parameters

• Formula: C18 H13 F3 O9 S
• Calculated formula: C18 H13 F3 O9 S
• SMILES: S(=O)(=O)(Oc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@H]2OC(=O)C[C@H]2O[C@@H]1C)C(F)(F)F.S(=O)(=O)(Oc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@@H]2O[C@H]1C)C(F)(F)F
• Title of publication: Unexpected regioselectivity in the synthesis of pyranonaphthoquinone via the Diels-Alder reaction.
• Authors of publication: Cui, Yi; Jiang, Hao; Li, Zhengtao; Wu, Na; Yang, Zhen; Quan, Junmin
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 20
• Pages of publication: 4628 - 4631
• a: 18.964 ± 0.005 Å
• b: 13.633 ± 0.003 Å
• c: 29.823 ± 0.006 Å
• α: 90°
• β: 92.316 ± 0.016°
• γ: 90°
• Cell volume: 7704 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2491
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No