Information card for entry 2228720

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Benzylamino)methyl]-4-(prop-1-en-2- yl)cyclohexane-1,2-diol
• Formula: C17 H25 N O2
• Calculated formula: C17 H25 N O2
• SMILES: O[C@]1([C@H](O)C[C@H](CC1)C(=C)C)CNCc1ccccc1
• Title of publication: (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Benzylamino)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• Authors of publication: Outouch, Rachid; Boualy, Brahim; Ali, Mustapha Ait; Firdoussi, Larbi El; Rizzoli, Corrado
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o195 - o196
• a: 5.8281 ± 0.0004 Å
• b: 24.5421 ± 0.0016 Å
• c: 5.8776 ± 0.0004 Å
• α: 90°
• β: 105.908 ± 0.004°
• γ: 90°
• Cell volume: 808.5 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 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: 0.033
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes