Information card for entry 4031831

Structure parameters

• Chemical name: (S)-3-((2R,5S)-2-((S)-(4-bromophenyl)((4-iodophenyl)amino)methyl) -5-(4-fluorophenyl)-5-hydroxypentanoyl)-4-phenyloxazolidin-2-one
• Formula: C33 H29 Br F I N2 O4
• Calculated formula: C33 H29 Br F I N2 O4
• Title of publication: Promotion of a Ti-Mediated Mannich Reaction by a Proton Source.
• Authors of publication: Limanto, John; Yoshikawa, Naoki; Reamer, Robert A.; Tan, Lushi; Brunskill, Andrew; Reibarkh, Mikhail
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 723 - 728
• a: 30.3461 ± 0.0012 Å
• b: 5.8463 ± 0.0002 Å
• c: 34.0783 ± 0.0013 Å
• α: 90°
• β: 96.57 ± 0.0019°
• γ: 90°
• Cell volume: 6006.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No