Information card for entry 2210765

Structure parameters

• Chemical name: (2S)-2-Benzyl-1-[(4R)-4-benzyl-2,2-dimethyl-1,3-oxazolan-3-yl]pent-4-en-1-one
• Formula: C24 H29 N O2
• Calculated formula: C24 H29 N O2
• SMILES: C=CC[C@@H](C(=O)N1[C@@H](COC1(C)C)Cc1ccccc1)Cc1ccccc1
• Title of publication: (2<i>S</i>)-2-Benzyl-1-[(4<i>R</i>)-4-benzyl-2,2-dimethyl-1,3-oxazolan-3-yl]pent-4-en-1-one
• Authors of publication: K. Ravikumar; B. Sridhar; K. S. Kiran kumar Reddy; G. Sabitha; J. S. Yadav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4755 - o4757
• a: 10.0061 ± 0.0012 Å
• b: 11.5146 ± 0.0014 Å
• c: 18.602 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2143.3 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes