Information card for entry 7213101

Structure parameters

• Chemical name: Methyl 1-Acetamido-c-4-methanesulfonyloxycyclohexane-r-1-carboxylate
• Formula: C11 H19 N O6 S
• Calculated formula: C11 H19 N O6 S
• SMILES: S(=O)(=O)(OC1CCC(NC(=O)C)(CC1)C(=O)OC)C
• Title of publication: Synthesis of 1-amino-4-hydroxycyclohexane-1-carboxylic acids
• Authors of publication: Avenoza, Alberto; Cativiela, Carlos; Fernández-Recio, Miguel A.; Peregrina, Jesús M.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 3375
• a: 34.154 ± 0.001 Å
• b: 8.581 ± 0.0002 Å
• c: 9.984 ± 0.0003 Å
• α: 90°
• β: 92.511 ± 0.0016°
• γ: 90°
• Cell volume: 2923.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No