Information card for entry 8101950

Structure parameters

• Chemical name: cis-4-tert-butyl-2-(4-nitro-phenylsulfonyl)cyclohexanone
• Formula: C16 H21 N O5 S
• Calculated formula: C16 H21 N O5 S
• SMILES: S(=O)(=O)([C@@H]1C(=O)CC[C@@H](C1)C(C)(C)C)c1ccc(N(=O)=O)cc1.S(=O)(=O)([C@H]1C(=O)CC[C@H](C1)C(C)(C)C)c1ccc(N(=O)=O)cc1
• Title of publication: Crystal structure of cis-4-tert-butyl-2-(4-nitrophenylsulfonyl)cyclohexanone, C~16~H~21~NO~5~S
• Authors of publication: Zukerman-Schpector, J.; Maganhi, S.; Olivato, P. R.; Vinhato, E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 165 - 166
• a: 7.3395 ± 0.0009 Å
• b: 11.103 ± 0.001 Å
• c: 11.391 ± 0.001 Å
• α: 107.933 ± 0.009°
• β: 95.12 ± 0.01°
• γ: 99.96 ± 0.01°
• Cell volume: 859.73 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1564
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1669
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No