Information card for entry 2217538

Structure parameters

• Chemical name: (2<i>S</i>,4'<i>R</i>,5'<i>R</i>)-(<i>E</i>)-<i>tert</i>-Butyl 2-acetyl-2-(2-oxo-5-phenyl-1,3-dioxolan-4-ylmethyl)-5-phenylpent-4-enoate
• Formula: C27 H30 O6
• Calculated formula: C27 H30 O6
• SMILES: O=C(OC(C)(C)C)[C@@](C[C@H]1OC(=O)O[C@@H]1c1ccccc1)(C(=O)C)C\C=C\c1ccccc1
• Title of publication: (2<i>S</i>,4'<i>R</i>,5'<i>R</i>)-(<i>E</i>)-<i>tert</i>-Butyl 2-acetyl-2-(2-oxo-5-phenyl-1,3-dioxolan-4-ylmethyl)-5-phenylpent-4-enoate
• Authors of publication: David J. Fox; Daniel Sejer Pedersen; Stuart Warren
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o530 - o530
• a: 6.4707 ± 0.0002 Å
• b: 7.7258 ± 0.0004 Å
• c: 49.803 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2489.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.1451
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1968
• Weighted residual factors for all reflections included in the refinement: 0.2556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes