Information card for entry 7154135

Structure parameters

• Common name: (4S)-4-Benzyl-3-[(1R,2S)-2-octylcyclopropane-1-oyl]oxazolidinone
• Formula: C22 H31 N O3
• Calculated formula: C22 H31 N O3
• SMILES: C(=O)([C@H]1[C@@H](CCCCCCCC)C1)N1C(=O)OC[C@@H]1Cc1ccccc1
• Title of publication: Total syntheses of cis-cyclopropane fatty acids: dihydromalvalic acid, dihydrosterculic acid, lactobacillic acid, and 9,10-methylenehexadecanoic acid.
• Authors of publication: Shah, Sayali; White, Jonathan M.; Williams, Spencer J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9427
• a: 32.485 ± 0.003 Å
• b: 5.3094 ± 0.0004 Å
• c: 11.662 ± 0.0007 Å
• α: 90°
• β: 91.786 ± 0.007°
• γ: 90°
• Cell volume: 2010.4 ± 0.3 ų
• Cell temperature: 130 ± 0.1 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No