Information card for entry 1555412

Structure parameters

• Formula: C17 H12 Br F2 N O5 S
• Calculated formula: C17 H12 Br F2 N O5 S
• SMILES: Br[C@@H]1[C@]2(Oc3c1cc(F)c(F)c3)N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC2
• Title of publication: Chiral Phosphine Oxide-Sc(OTf)3 Complex Catalyzed Enantioselective Bromoaminocyclization of 2-Benzofuranylmethyl N-Tosylcarbamates. Approach to a Novel Class of Optically Active Spiro Compounds.
• Authors of publication: Li, Zequan; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5752 - 5755
• a: 6.8957 ± 0.0019 Å
• b: 12.551 ± 0.003 Å
• c: 22.629 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1958.5 ± 0.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No