Information card for entry 7220982

Structure parameters

• Formula: C17 H11 N O4 S
• Calculated formula: C17 H11 N O4 S
• SMILES: S1(=O)(=O)Oc2c([C@@H](N1)c1c(O)ccc3ccccc13)cccc2
• Title of publication: Organocatalytic Enantioselective aza-Friedel-Crafts Reaction of 2-Naphthols with Benzoxathiazine 2,2-dioxides
• Authors of publication: Montesinos-Magraner, Marc; Cantón, Rubén; Vila, Carlos; Blay, Gonzalo; Fernández, Isabel; Muñoz, Carmen; Pedro, Jose R.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.561 ± 0.0001 Å
• b: 11.561 ± 0.0001 Å
• c: 9.707 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1123.59 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No