Information card for entry 2008546

Structure parameters

• Chemical name: (2S,4S,5R)-(-)-3,4-dimethyl-5-phenyl-2-(pyrrol-2-yl)-1,3- oxazolidine
• Formula: C15 H18 N2 O
• Calculated formula: C15 H18 N2 O
• SMILES: O1[C@H](N([C@H]([C@H]1c1ccccc1)C)C)c1[nH]ccc1
• Title of publication: Intermolecular N—H···O and C—H···O interactions form a two-dimensional network in (2<i>S</i>,4<i>S</i>,5<i>R</i>)-(‒)-3,4-dimethyl-5-phenyl-2-(pyrrol-2-yl)-1,3-oxazolidine
• Authors of publication: Gallagher, John F.; Fitzsimons, Lavelle M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 1000 - 1003
• a: 5.2624 ± 0.0009 Å
• b: 8.8737 ± 0.0014 Å
• c: 14.518 ± 0.003 Å
• α: 82.455 ± 0.015°
• β: 85.847 ± 0.018°
• γ: 89.393 ± 0.012°
• Cell volume: 670.3 ± 0.2 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No