Information card for entry 2200650

Structure parameters

• Common name: oxazolidinone derivative
• Chemical name: (3R,4S,5R,6R)-5-[(1R)-1-Chloro(phenylmethyl)]-3-[(4-methylphenyl) sulfonyl]-4-phenyl-1-aza-8-oxabicyclo[4.3.0]nonan-9-one
• Formula: C27 H26 Cl N O4 S
• Calculated formula: C27 H26 Cl N O4 S
• SMILES: Cl[C@H]([C@H]1[C@H]2N(C(=O)OC2)C[C@@H](S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccccc1)c1ccccc1
• Title of publication: An enantiopure bicyclic pentasubstituted piperidine
• Authors of publication: Mariuska Reynoso-Paz; Marilyn M. Olmstead; Mark J. Kurth; Neil E. Schore
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1177 - o1178
• a: 9.5207 ± 0.001 Å
• b: 9.1141 ± 0.001 Å
• c: 14.1033 ± 0.0014 Å
• α: 90°
• β: 101.957 ± 0.008°
• γ: 90°
• Cell volume: 1197.2 ± 0.2 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes