Information card for entry 1555410

Structure parameters

• Formula: C17 H14 N4 O5 S
• Calculated formula: C17 H14 N4 O5 S
• SMILES: S(=O)(=O)(N1[C@]2(Oc3ccccc3[C@@H]2N=N#N)COC1=O)c1ccc(cc1)C
• 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: 8.3457 ± 0.0017 Å
• b: 10.924 ± 0.002 Å
• c: 9.879 ± 0.002 Å
• α: 90°
• β: 109.46 ± 0.03°
• γ: 90°
• Cell volume: 849.2 ± 0.3 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No