Information card for entry 2016961

Structure parameters

• Chemical name: (1<i>R</i>)-<i>N</i>-[(5,5-dioxo-6,7-dihydrodibenzo[<i>d</i>,<i>f</i>][1,2]\ thiazepin-7-yl)methyl]-1-(1-naphthyl)ethanaminium chloride
• Formula: C26 H25 Cl N2 O2 S
• Calculated formula: C26 H25 Cl N2 O2 S
• SMILES: [Cl-].S1(=O)(=O)N[C@@H](C[NH2+][C@H](C)c2cccc3ccccc23)c2ccccc2c2ccccc12
• 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: 15.295 ± 0.004 Å
• b: 7.764 ± 0.003 Å
• c: 20.264 ± 0.006 Å
• α: 90°
• β: 100.48 ± 0.02°
• γ: 90°
• Cell volume: 2366.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes