Information card for entry 1555408

Structure parameters

• Formula: C18 H15 Br2 Cl2 N O5 S
• Calculated formula: C18 H15 Br2 Cl2 N O5 S
• SMILES: Br[C@H]1c2cc(Br)ccc2O[C@@]21N(S(=O)(=O)c1ccc(cc1)C)C(=O)OC2.ClCCl
• 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: 11.974 ± 0.002 Å
• b: 5.7044 ± 0.0011 Å
• c: 15.451 ± 0.003 Å
• α: 90°
• β: 95.49 ± 0.03°
• γ: 90°
• Cell volume: 1050.5 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No