Information card for entry 7150993

Structure parameters

• Formula: C20 H25 N O2
• Calculated formula: C20 H25 N O2
• SMILES: O[C@@H]1[C@@H](N(Cc2ccccc2)Cc2ccccc2)CCC[C@@H]1O.O[C@H]1[C@H](N(Cc2ccccc2)Cc2ccccc2)CCC[C@H]1O
• Title of publication: Ammonium-directed dihydroxylation: metal-free synthesis of the diastereoisomers of 3-aminocyclohexane-1,2-diol
• Authors of publication: Aciro, Caroline; Davies, Stephen G.; Roberts, Paul M.; Russell, Angela J.; Smith, Andrew D.; Thomson, James E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3762 - 3770
• a: 10.8392 ± 0.0001 Å
• b: 28.0222 ± 0.0003 Å
• c: 12.2118 ± 0.0001 Å
• α: 90°
• β: 110.557 ± 0.0005°
• γ: 90°
• Cell volume: 3473 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for all reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.0459
• Weighted residual factors for all reflections included in the refinement: 0.0426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No