Information card for entry 2005694

Structure parameters

• Formula: C16 H22 N2 O5 S
• Calculated formula: C16 H22 N2 O5 S
• SMILES: S(c1c(cc(cc1)N(=O)=O)N(=O)=O)OC1CCC(CC1)C(C)(C)C
• Title of publication: <i>trans</i>-4-<i>tert</i>-Butylcyclohexyl 2,4-Dinitrobenzenesulfenate
• Authors of publication: White, J. M.; Giordano, J.; Green, A. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2783 - 2785
• a: 13.841 ± 0.002 Å
• b: 9.308 ± 0.003 Å
• c: 26.308 ± 0.006 Å
• α: 90 ± 0.02°
• β: 90 ± 0.02°
• γ: 90 ± 0.02°
• Cell volume: 3389.3 ± 1.4 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.0898
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα(Ni-filtered)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No