Information card for entry 1554840

Structure parameters

• Formula: C12 H20 O4
• Calculated formula: C12 H20 O4
• SMILES: O=C1OCCC(=C)[C@H](O)CCC[C@H](O)[C@H]1C
• Title of publication: Exo-selective reductive macrocyclization of ynals.
• Authors of publication: Wang, Hengbin; Negretti, Solymar; Knauff, Allison R.; Montgomery, John
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1493 - 1496
• a: 13.594 ± 0.0003 Å
• b: 13.594 ± 0.0003 Å
• c: 5.7493 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 920.11 ± 0.07 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No