Information card for entry 2016960

Structure parameters

• Chemical name: <i>N</i>-[(1<i>R</i>)-1-(1-naphthyl)ethyl]-3,4-dihydro-2<i>H</i>-1,2-benzothiazin-4-aminium 1,1-dioxide chloride
• Formula: C20 H21 Cl N2 O2 S
• Calculated formula: C20 H21 Cl N2 O2 S
• SMILES: [Cl-].S1(=O)(=O)NC[C@@H]([NH2+][C@@H](c2c3c(ccc2)cccc3)C)c2c1cccc2
• Title of publication: Two enantiomerically pure cyclic arenesulfonamide hydrochloride salts
• Authors of publication: Kiefer, Lionel; Dauban, Philippe; Dodd, Robert H.; Retailleau, Pascal
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o46 - o50
• a: 8.23 ± 0.002 Å
• b: 10.927 ± 0.002 Å
• c: 11.633 ± 0.003 Å
• α: 103.9 ± 0.02°
• β: 106.62 ± 0.03°
• γ: 96.94 ± 0.02°
• Cell volume: 952.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes