Information card for entry 2007669

Structure parameters

• Chemical name: (2S,4S,5R)-(-)-2-(1H-Imidazol-2-yl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine
• Formula: C14 H17 N3 O
• Calculated formula: C14 H17 N3 O
• SMILES: O1[C@H](N(C)[C@@H](C)[C@H]1c1ccccc1)c1ncc[nH]1
• Title of publication: N—H···N Hydrogen Bonding in the Four Independent Molecules of (2<i>S</i>,4<i>S</i>,5<i>R</i>)-({-})-2-(1<i>H</i>-Imidazol-2-yl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine, with C-H···π~arene~, C-H···O and C-H···π~C=C~ Interactions
• Authors of publication: Gallagher, John F.; Briody, John M.; Cantwell, Brendan P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 1331 - 1335
• a: 9.9403 ± 0.0006 Å
• b: 25.4021 ± 0.0014 Å
• c: 10.587 ± 0.0005 Å
• α: 90°
• β: 91.808 ± 0.005°
• γ: 90°
• Cell volume: 2671.9 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.068
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No