Information card for entry 4026870

Structure parameters

• Formula: C11 H18 O2
• Calculated formula: C11 H18 O2
• SMILES: O[C@H]1C[C@H]2[C@](C(=O)CC2)([C@H](C1)C)C.O=C1[C@@]2([C@@H](C[C@@H](O)C[C@H]2C)CC1)C
• Title of publication: Stereoselective Total Synthesis of (\±)-Peribysin E
• Authors of publication: Hung-Yi Lee; Chin-Kang Sha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 598 - 605
• a: 8.9673 ± 0.0002 Å
• b: 18.5999 ± 0.0004 Å
• c: 24.5171 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4089.23 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No