Information card for entry 2006613

Structure parameters

• Chemical name: 4-Ethyl-3-(4-methyl-benzolsulfonyl)-2-(4-hydroxy-5- ((1'-hydroxy)-propyl)-2-phenyl-cyclohex-2-ene)-1,3-oxazolidine
• Formula: C27 H35 N O5 S
• Calculated formula: C27 H35 N O5 S
• SMILES: O1[C@H]([C@@H]2C(=C[C@H](O)[C@H](C2)[C@H](O)CC)c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)[C@H](CC)C1
• Title of publication: 4-Ethyl-2-[4-hydroxy-5-(1-hydroxypropyl)-2-phenyl-2-cyclohexenyl]-3-tosyl-1,3-oxazolidine
• Authors of publication: Bolte, Michael; Monz, Sabine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: IUC9700014
• a: 9.489 ± 0.001 Å
• b: 12.728 ± 0.002 Å
• c: 21.415 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2586.4 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.1188
• Weighted residual factors for significantly intense reflections: 0.1169
• Goodness-of-fit parameter for all reflections: 1.07
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes