Information card for entry 2007125

Structure parameters

• Chemical name: cis-(αS,1S,2R)-2-methyl-1(α-methylbenzylamino)-cyclohexanecarboxamide
• Formula: C16 H24 N2 O
• Calculated formula: C16 H24 N2 O
• SMILES: C[C@@H]1CCCC[C@@]1(N[C@H](c1ccccc1)C)C(=O)N
• Title of publication: The Absolute Configuration of <i>cis</i>-(α<i>S</i>,1<i>S</i>,2<i>R</i>)-2-Methyl-1-(α-methylbenzylamino)cyclohexanecarboxamide
• Authors of publication: Volk, Franz-Josef; Mattern, Günter; Weckert, Edgar; Frahm, August W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 387 - 389
• a: 6.973 ± 0.001 Å
• b: 7.678 ± 0.001 Å
• c: 14.472 ± 0.001 Å
• α: 90°
• β: 92.83 ± 0.003°
• γ: 90°
• Cell volume: 773.87 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for all reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0387
• Goodness-of-fit parameter for all reflections: 1.16
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No