Information card for entry 4111831

Structure parameters

• Common name: trans-4-Amino-cyclohexanol
• Chemical name: trans-4-Amino-cyclohexanol
• Formula: C6 H13 N O
• Calculated formula: C6 H13 N O
• Title of publication: Crystal Structure Prediction of Aminols: Advantages of a Supramolecular Synthon Approach with Experimental Structures
• Authors of publication: Archan Dey; Michael T. Kirchner; Venu R. Vangala; Gautam R. Desiraju; Raju Mondal; Judith A. K. Howard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 10545 - 10559
• a: 5.259 ± 0.002 Å
• b: 11.954 ± 0.005 Å
• c: 11.73 ± 0.004 Å
• α: 90°
• β: 95.486 ± 0.008°
• γ: 90°
• Cell volume: 734 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No