Information card for entry 7220983

Structure parameters

• Formula: C18 H13 N O4 S
• Calculated formula: C18 H13 N O4 S
• SMILES: S1(=O)(=O)Oc2ccccc2[C@H]2N1COc1c2c2ccccc2cc1
• 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: 7.627 ± 0.0001 Å
• b: 10.353 ± 0.0002 Å
• c: 18.997 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1500.05 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No