Information card for entry 1507647

Structure parameters

• Formula: C8 H11 N O S
• Calculated formula: C8 H11 N O S
• SMILES: S(CCc1ccccc1)(N)=O
• Title of publication: Reactivity of nitroxyl-derived sulfinamides.
• Authors of publication: Keceli, Gizem; Toscano, John P.
• Journal of publication: Biochemistry
• Year of publication: 2012
• Journal volume: 51
• Journal issue: 20
• Pages of publication: 4206 - 4216
• a: 13.9432 ± 0.0007 Å
• b: 5.24461 ± 0.00018 Å
• c: 11.9405 ± 0.0005 Å
• α: 90°
• β: 105.094 ± 0.005°
• γ: 90°
• Cell volume: 843.04 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No