Information card for entry 2240320

Structure parameters

• Chemical name: (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(Morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• Formula: C14 H25 N O3
• Calculated formula: C14 H25 N O3
• SMILES: [C@@]1([C@@H](C[C@H](CC1)C(=C)C)O)(CN1CCOCC1)O
• Title of publication: Crystal structure of (1<i>S</i>,2<i>R</i>,4<i>S</i>)-1-[(morpholin-4-yl)methyl]-4-(prop-1-en-2-yl)cyclohexane-1,2-diol
• Authors of publication: Outouch, Rachid; Oubaassine, Saadia; Ait Ali, Mustapha; El Firdoussi, Larbi; Spannenberg, Anke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 79 - 81
• a: 6.33 ± 0.0001 Å
• b: 22.0241 ± 0.0005 Å
• c: 10.1179 ± 0.0002 Å
• α: 90°
• β: 95.2083 ± 0.0012°
• γ: 90°
• Cell volume: 1404.74 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes