Information card for entry 2005824

Structure parameters

• Chemical name: [(S)-(4,5-dihydro-2-phenyl-4-oxazolyl)methyl]-(S)-sulfinyloctane
• Formula: C18 H27 N O2 S
• Calculated formula: C18 H27 N O2 S
• SMILES: c1ccccc1C1=N[C@@H](CO1)CS(=O)CCCCCCCC
• Title of publication: Stereochemistry of Chiral Sulfoxides used for the Synthesis of Antitumor Antibiotic Analogues of Sparsomycin
• Authors of publication: Hempel, A.; Camerman, N.; Grierson, J.; Mastropaolo, D.; Camerman, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3207 - 3210
• a: 5.188 ± 0.001 Å
• b: 38.076 ± 0.007 Å
• c: 9.049 ± 0.001 Å
• α: 90°
• β: 96.32 ± 0.01°
• γ: 90°
• Cell volume: 1776.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1846
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections: 0.2351
• Weighted residual factors for significantly intense reflections: 0.1656
• Goodness-of-fit parameter for all reflections: 0.947
• Goodness-of-fit parameter for significantly intense reflections: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No