Information card for entry 2005833

Structure parameters

• Chemical name: (2) cis-4-tert-butylcyclohexyl p-nitrobenzenesulfonate
• Formula: C16 H23 N O5 S
• Calculated formula: C16 H23 N O5 S
• SMILES: S(=O)(=O)(OC1CCC(CC1)C(C)(C)C)c1ccc(N(=O)=O)cc1
• Title of publication: <i>cis</i>- and <i>trans</i>-4-<i>tert</i>-Butylcyclohexyl <i>p</i>-Nitrobenzenesulfonate at 130K
• 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: 12
• Pages of publication: 3204 - 3207
• a: 6.612 ± 0.002 Å
• b: 9.333 ± 0.002 Å
• c: 13.819 ± 0.003 Å
• α: 90 ± 0.02°
• β: 96.72 ± 0.03°
• γ: 90 ± 0.02°
• Cell volume: 846.9 ± 0.4 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1755
• Weighted residual factors for significantly intense reflections: 0.1175
• Goodness-of-fit parameter for all reflections: 0.837
• Goodness-of-fit parameter for significantly intense reflections: 0.833
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα(nickelfiltered)
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No