Information card for entry 1555413

Structure parameters

• Formula: C21 H17 N O5 S2
• Calculated formula: C21 H17 N O5 S2
• SMILES: s1c([C@@H]2[C@]3(Oc4c2cccc4)N(S(=O)(=O)c2ccc(cc2)C)C(=O)OC3)ccc1
• 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: 11.289 ± 0.003 Å
• b: 10.612 ± 0.003 Å
• c: 32.425 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3884.5 ± 1.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No